Molecule SMILES: O=C1NC2C1CC21CC1
Rotational constants A, B, C (GHz): 3.89282, 1.22401, 1.14445
Dipole moment mu (Debye): 3.7473
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1113.3224
Zero-point vibrational energy (Hartree): 0.148861
Internal energy at 0 K (Hartree): -401.940166
Internal energy at 298.15 K (Hartree): -401.932614
Enthalpy at 298.15 K (Hartree): -401.93167
Free energy at 298.15 K (Hartree): -401.97231
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1795.846044285
Atomization energy at 298.15 K (kcal/mol): -1807.1054382721
Atomization enthalpy at 298.15 K (kcal/mol): -1817.181350285
Atomization free energy at 298.15 K (kcal/mol): -1673.139169371