Molecule SMILES: CC(O)C1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.26367, 1.19037, 1.08109
Dipole moment mu (Debye): 1.305
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1214.4545
Zero-point vibrational energy (Hartree): 0.182991
Internal energy at 0 K (Hartree): -387.051789
Internal energy at 298.15 K (Hartree): -387.043352
Enthalpy at 298.15 K (Hartree): -387.042408
Free energy at 298.15 K (Hartree): -387.084807
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -2014.152032822
Atomization energy at 298.15 K (kcal/mol): -2027.5223670851
Atomization enthalpy at 298.15 K (kcal/mol): -2039.377267113
Atomization free energy at 298.15 K (kcal/mol): -1872.245265035