Molecule SMILES: OC1C2C(=O)NCC12O
Rotational constants A, B, C (GHz): 2.45969, 1.51697, 1.34182
Dipole moment mu (Debye): 3.8622
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1006.0327
Zero-point vibrational energy (Hartree): 0.124799
Internal energy at 0 K (Hartree): -475.037164
Internal energy at 298.15 K (Hartree): -475.029156
Enthalpy at 298.15 K (Hartree): -475.028212
Free energy at 298.15 K (Hartree): -475.069379
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1583.7040766551
Atomization energy at 298.15 K (kcal/mol): -1592.8989660321
Atomization enthalpy at 298.15 K (kcal/mol): -1601.7888860351
Atomization free energy at 298.15 K (kcal/mol): -1473.9006693081