Molecule SMILES: NC(=O)C1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.36721, 1.27088, 1.05496
Dipole moment mu (Debye): 5.1084
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1171.1783
Zero-point vibrational energy (Hartree): 0.12212
Internal energy at 0 K (Hartree): -475.050225
Internal energy at 298.15 K (Hartree): -475.041037
Enthalpy at 298.15 K (Hartree): -475.040093
Free energy at 298.15 K (Hartree): -475.084363
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1591.8999717041
Atomization energy at 298.15 K (kcal/mol): -1600.354400461
Atomization enthalpy at 298.15 K (kcal/mol): -1609.244320464
Atomization free energy at 298.15 K (kcal/mol): -1483.303264164