Molecule SMILES: CC12CCC1=CCC2O
Rotational constants A, B, C (GHz): 2.45486, 1.6592, 1.2479
Dipole moment mu (Debye): 1.2139
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1091.1717
Zero-point vibrational energy (Hartree): 0.182739
Internal energy at 0 K (Hartree): -387.074939
Internal energy at 298.15 K (Hartree): -387.066347
Enthalpy at 298.15 K (Hartree): -387.065403
Free energy at 298.15 K (Hartree): -387.107449
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -2028.678866172
Atomization energy at 298.15 K (kcal/mol): -2041.9519365401
Atomization enthalpy at 298.15 K (kcal/mol): -2053.806836568
Atomization free energy at 298.15 K (kcal/mol): -1886.453323813