Molecule SMILES: CC1(O)C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.62058, 1.66993, 1.5577
Dipole moment mu (Debye): 1.4712
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1000.1635
Zero-point vibrational energy (Hartree): 0.184054
Internal energy at 0 K (Hartree): -387.094956
Internal energy at 298.15 K (Hartree): -387.087073
Enthalpy at 298.15 K (Hartree): -387.086129
Free energy at 298.15 K (Hartree): -387.126452
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -2041.2397138251
Atomization energy at 298.15 K (kcal/mol): -2054.957688074
Atomization enthalpy at 298.15 K (kcal/mol): -2066.812588102
Atomization free energy at 298.15 K (kcal/mol): -1898.37787734