Molecule SMILES: [O-]C(=O)CC1C[NH+]=CN1
Rotational constants A, B, C (GHz): 4.41752, 0.97975, 0.82817
Dipole moment mu (Debye): 7.8735
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1320.4754
Zero-point vibrational energy (Hartree): 0.13824
Internal energy at 0 K (Hartree): -455.198721
Internal energy at 298.15 K (Hartree): -455.190728
Enthalpy at 298.15 K (Hartree): -455.189783
Free energy at 298.15 K (Hartree): -455.232019
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1672.811609673
Atomization energy at 298.15 K (kcal/mol): -1682.9044644291
Atomization enthalpy at 298.15 K (kcal/mol): -1692.386752928
Atomization free energy at 298.15 K (kcal/mol): -1556.95023044