Molecule SMILES: CC1=CCC2COC2C1
Rotational constants A, B, C (GHz): 3.40981, 1.2637, 0.99827
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1235.7067
Zero-point vibrational energy (Hartree): 0.184175
Internal energy at 0 K (Hartree): -387.092473
Internal energy at 298.15 K (Hartree): -387.084179
Enthalpy at 298.15 K (Hartree): -387.083234
Free energy at 298.15 K (Hartree): -387.125704
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -2039.681608978
Atomization energy at 298.15 K (kcal/mol): -2053.1416770281
Atomization enthalpy at 298.15 K (kcal/mol): -2064.995949547
Atomization free energy at 298.15 K (kcal/mol): -1897.9085006081