Molecule SMILES: CC1CC(N1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.52988, 1.34271, 1.04915
Dipole moment mu (Debye): 2.2334
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1180.8023
Zero-point vibrational energy (Hartree): 0.145176
Internal energy at 0 K (Hartree): -439.082979
Internal energy at 298.15 K (Hartree): -439.07364
Enthalpy at 298.15 K (Hartree): -439.072696
Free energy at 298.15 K (Hartree): -439.11771
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1748.7866343391
Atomization energy at 298.15 K (kcal/mol): -1758.9240422341
Atomization enthalpy at 298.15 K (kcal/mol): -1768.9999542471
Atomization free energy at 298.15 K (kcal/mol): -1627.447101536