Molecule SMILES: OC1(CNC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.64019, 1.34218, 1.28967
Dipole moment mu (Debye): 2.5638
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1055.6979
Zero-point vibrational energy (Hartree): 0.123066
Internal energy at 0 K (Hartree): -475.005851
Internal energy at 298.15 K (Hartree): -474.997156
Enthalpy at 298.15 K (Hartree): -474.996211
Free energy at 298.15 K (Hartree): -475.039544
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1564.0548873381
Atomization energy at 298.15 K (kcal/mol): -1572.818678032
Atomization enthalpy at 298.15 K (kcal/mol): -1581.707970526
Atomization free energy at 298.15 K (kcal/mol): -1455.178938293