Molecule SMILES: OC1(CNC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.25331, 1.52732, 1.39061
Dipole moment mu (Debye): 3.4235
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1049.0151
Zero-point vibrational energy (Hartree): 0.146848
Internal energy at 0 K (Hartree): -439.084576
Internal energy at 298.15 K (Hartree): -439.07563
Enthalpy at 298.15 K (Hartree): -439.074686
Free energy at 298.15 K (Hartree): -439.118436
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1749.7887662121
Atomization energy at 298.15 K (kcal/mol): -1760.172785144
Atomization enthalpy at 298.15 K (kcal/mol): -1770.248697157
Atomization free energy at 298.15 K (kcal/mol): -1627.90267307