Molecule SMILES: OCC(=O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.18463, 0.92724, 0.81114
Dipole moment mu (Debye): 4.4068
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1395.6438
Zero-point vibrational energy (Hartree): 0.121707
Internal energy at 0 K (Hartree): -475.006763
Internal energy at 298.15 K (Hartree): -474.997594
Enthalpy at 298.15 K (Hartree): -474.99665
Free energy at 298.15 K (Hartree): -475.042272
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1564.627175546
Atomization energy at 298.15 K (kcal/mol): -1573.093526974
Atomization enthalpy at 298.15 K (kcal/mol): -1581.983446977
Atomization free energy at 298.15 K (kcal/mol): -1456.8907828451