Molecule SMILES: CC1(NC(=O)C1O)C=O
Rotational constants A, B, C (GHz): 2.47087, 1.28997, 1.19897
Dipole moment mu (Debye): 2.9986
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1105.0103
Zero-point vibrational energy (Hartree): 0.120822
Internal energy at 0 K (Hartree): -475.042521
Internal energy at 298.15 K (Hartree): -475.032925
Enthalpy at 298.15 K (Hartree): -475.031981
Free energy at 298.15 K (Hartree): -475.077535
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1587.0656423681
Atomization energy at 298.15 K (kcal/mol): -1595.264047453
Atomization enthalpy at 298.15 K (kcal/mol): -1604.153967456
Atomization free energy at 298.15 K (kcal/mol): -1479.018632712