Molecule SMILES: O=C1C2CC2NC11CC1
Rotational constants A, B, C (GHz): 2.72981, 1.73687, 1.30269
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1005.4145
Zero-point vibrational energy (Hartree): 0.149229
Internal energy at 0 K (Hartree): -401.940311
Internal energy at 298.15 K (Hartree): -401.932868
Enthalpy at 298.15 K (Hartree): -401.931923
Free energy at 298.15 K (Hartree): -401.972091
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1795.9370330901
Atomization energy at 298.15 K (kcal/mol): -1807.264825558
Atomization enthalpy at 298.15 K (kcal/mol): -1817.340110062
Atomization free energy at 298.15 K (kcal/mol): -1673.0017449001