Molecule SMILES: NC(=O)C12CC(O1)C2O
Rotational constants A, B, C (GHz): 2.61882, 1.4121, 1.31451
Dipole moment mu (Debye): 2.9484
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1033.3944
Zero-point vibrational energy (Hartree): 0.123581
Internal energy at 0 K (Hartree): -474.983615
Internal energy at 298.15 K (Hartree): -474.975391
Enthalpy at 298.15 K (Hartree): -474.974447
Free energy at 298.15 K (Hartree): -475.016807
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1550.101597214
Atomization energy at 298.15 K (kcal/mol): -1559.160944647
Atomization enthalpy at 298.15 K (kcal/mol): -1568.05086465
Atomization free energy at 298.15 K (kcal/mol): -1440.91126616