Molecule SMILES: [O-]C(=O)C1(CC1)NC=[NH2+]
Rotational constants A, B, C (GHz): 2.8583, 1.47362, 1.09433
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1103.8474
Zero-point vibrational energy (Hartree): 0.137598
Internal energy at 0 K (Hartree): -455.169317
Internal energy at 298.15 K (Hartree): -455.161273
Enthalpy at 298.15 K (Hartree): -455.160329
Free energy at 298.15 K (Hartree): -455.202076
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1654.3603350371
Atomization energy at 298.15 K (kcal/mol): -1664.4211868341
Atomization enthalpy at 298.15 K (kcal/mol): -1673.904102842
Atomization free energy at 298.15 K (kcal/mol): -1538.160728453