Molecule SMILES: O=C1C(C2CN12)N1CC1
Rotational constants A, B, C (GHz): 3.30267, 1.44097, 1.18295
Dipole moment mu (Debye): 2.5442
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1056.8112
Zero-point vibrational energy (Hartree): 0.136179
Internal energy at 0 K (Hartree): -417.942277
Internal energy at 298.15 K (Hartree): -417.934539
Enthalpy at 298.15 K (Hartree): -417.933595
Free energy at 298.15 K (Hartree): -417.974884
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1648.56654444
Atomization energy at 298.15 K (kcal/mol): -1658.8200415
Atomization enthalpy at 298.15 K (kcal/mol): -1668.3029575081
Atomization free energy at 298.15 K (kcal/mol): -1532.5275801601