Molecule SMILES: CC1C2C(C=O)C2C1=O
Rotational constants A, B, C (GHz): 2.35884, 1.31495, 1.19051
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1127.8553
Zero-point vibrational energy (Hartree): 0.134177
Internal energy at 0 K (Hartree): -421.823608
Internal energy at 298.15 K (Hartree): -421.815101
Enthalpy at 298.15 K (Hartree): -421.814157
Free energy at 298.15 K (Hartree): -421.857133
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1734.975788758
Atomization energy at 298.15 K (kcal/mol): -1744.7473589061
Atomization enthalpy at 298.15 K (kcal/mol): -1754.2302749141
Atomization free energy at 298.15 K (kcal/mol): -1619.873067906