Molecule SMILES: OC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.4724, 2.00574, 1.31733
Dipole moment mu (Debye): 4.0811
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 853.1298
Zero-point vibrational energy (Hartree): 0.096089
Internal energy at 0 K (Hartree): -435.778535
Internal energy at 298.15 K (Hartree): -435.771404
Enthalpy at 298.15 K (Hartree): -435.77046
Free energy at 298.15 K (Hartree): -435.810086
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1325.602722356
Atomization energy at 298.15 K (kcal/mol): -1332.6816513851
Atomization enthalpy at 298.15 K (kcal/mol): -1339.7932108821
Atomization free energy at 298.15 K (kcal/mol): -1237.88072921