Molecule SMILES: CC1C2C(N2C=O)C1=O
Rotational constants A, B, C (GHz): 3.71994, 1.0808, 0.89474
Dipole moment mu (Debye): 4.2815
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1265.4229
Zero-point vibrational energy (Hartree): 0.122287
Internal energy at 0 K (Hartree): -437.871418
Internal energy at 298.15 K (Hartree): -437.862965
Enthalpy at 298.15 K (Hartree): -437.862021
Free energy at 298.15 K (Hartree): -437.904879
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1616.3728227041
Atomization energy at 298.15 K (kcal/mol): -1625.289098085
Atomization enthalpy at 298.15 K (kcal/mol): -1634.1790180881
Atomization free energy at 298.15 K (kcal/mol): -1507.607315243