Molecule SMILES: CC1C2NC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.17226, 1.86553, 1.32113
Dipole moment mu (Debye): 3.6698
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 994.4515
Zero-point vibrational energy (Hartree): 0.124862
Internal energy at 0 K (Hartree): -437.909674
Internal energy at 298.15 K (Hartree): -437.902058
Enthalpy at 298.15 K (Hartree): -437.901113
Free energy at 298.15 K (Hartree): -437.941645
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1640.378807008
Atomization energy at 298.15 K (kcal/mol): -1649.8203074221
Atomization enthalpy at 298.15 K (kcal/mol): -1658.709599916
Atomization free energy at 298.15 K (kcal/mol): -1530.678311137