Molecule SMILES: C1C(CO1)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.40275, 1.11856, 0.91707
Dipole moment mu (Debye): 2.5575
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1237.8781
Zero-point vibrational energy (Hartree): 0.123561
Internal energy at 0 K (Hartree): -475.043375
Internal energy at 298.15 K (Hartree): -475.034451
Enthalpy at 298.15 K (Hartree): -475.033507
Free energy at 298.15 K (Hartree): -475.078444
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1587.6015350541
Atomization energy at 298.15 K (kcal/mol): -1596.221626187
Atomization enthalpy at 298.15 K (kcal/mol): -1605.11154619
Atomization free energy at 298.15 K (kcal/mol): -1479.589038393