Molecule SMILES: O=C1CC2CC1C1NC21
Rotational constants A, B, C (GHz): 3.22716, 1.63611, 1.46989
Dipole moment mu (Debye): 2.5136
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 937.973
Zero-point vibrational energy (Hartree): 0.151374
Internal energy at 0 K (Hartree): -401.954888
Internal energy at 298.15 K (Hartree): -401.948424
Enthalpy at 298.15 K (Hartree): -401.947479
Free energy at 298.15 K (Hartree): -401.985545
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1805.084231783
Atomization energy at 298.15 K (kcal/mol): -1817.0263555621
Atomization enthalpy at 298.15 K (kcal/mol): -1827.101640066
Atomization free energy at 298.15 K (kcal/mol): -1681.4442509861