Molecule SMILES: CC1C=C(C)C2(O)CC12
Rotational constants A, B, C (GHz): 2.5306, 1.48782, 1.09653
Dipole moment mu (Debye): 1.2602
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1190.3278
Zero-point vibrational energy (Hartree): 0.181478
Internal energy at 0 K (Hartree): -387.095076
Internal energy at 298.15 K (Hartree): -387.085851
Enthalpy at 298.15 K (Hartree): -387.084907
Free energy at 298.15 K (Hartree): -387.128265
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -2041.3150149051
Atomization energy at 298.15 K (kcal/mol): -2054.1908720761
Atomization enthalpy at 298.15 K (kcal/mol): -2066.045772104
Atomization free energy at 298.15 K (kcal/mol): -1899.5155511571