Molecule SMILES: OC1C(NC1C=O)C=O
Rotational constants A, B, C (GHz): 3.01372, 1.07643, 0.89536
Dipole moment mu (Debye): 2.8984
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1263.6859
Zero-point vibrational energy (Hartree): 0.12198
Internal energy at 0 K (Hartree): -475.00117
Internal energy at 298.15 K (Hartree): -474.992192
Enthalpy at 298.15 K (Hartree): -474.991248
Free energy at 298.15 K (Hartree): -475.036014
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1561.1175177091
Atomization energy at 298.15 K (kcal/mol): -1569.7037233561
Atomization enthalpy at 298.15 K (kcal/mol): -1578.593643359
Atomization free energy at 298.15 K (kcal/mol): -1452.9638315231