Molecule SMILES: OC12CC(CC=C1)C2=O
Rotational constants A, B, C (GHz): 2.42984, 1.84283, 1.45903
Dipole moment mu (Debye): 2.295
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 953.6373
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -421.837673
Internal energy at 298.15 K (Hartree): -421.830065
Enthalpy at 298.15 K (Hartree): -421.829121
Free energy at 298.15 K (Hartree): -421.869401
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1743.8017028431
Atomization energy at 298.15 K (kcal/mol): -1754.137403582
Atomization enthalpy at 298.15 K (kcal/mol): -1763.62031959
Atomization free energy at 298.15 K (kcal/mol): -1627.571348318