Molecule SMILES: OC1C2N(CC12O)C=O
Rotational constants A, B, C (GHz): 3.01266, 1.29097, 1.09083
Dipole moment mu (Debye): 4.1904
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1106.6903
Zero-point vibrational energy (Hartree): 0.122668
Internal energy at 0 K (Hartree): -474.988034
Internal energy at 298.15 K (Hartree): -474.979469
Enthalpy at 298.15 K (Hartree): -474.978525
Free energy at 298.15 K (Hartree): -475.021241
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1552.8745594851
Atomization energy at 298.15 K (kcal/mol): -1561.719926349
Atomization enthalpy at 298.15 K (kcal/mol): -1570.609846352
Atomization free energy at 298.15 K (kcal/mol): -1443.693641066