Molecule SMILES: CC1(CC1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.08079, 1.89356, 1.46632
Dipole moment mu (Debye): 1.3061
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 945.3304
Zero-point vibrational energy (Hartree): 0.175867
Internal energy at 0 K (Hartree): -348.975963
Internal energy at 298.15 K (Hartree): -348.967555
Enthalpy at 298.15 K (Hartree): -348.966611
Free energy at 298.15 K (Hartree): -349.008411
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1870.418586336
Atomization energy at 298.15 K (kcal/mol): -1882.9179381071
Atomization enthalpy at 298.15 K (kcal/mol): -1894.180469639
Atomization free energy at 298.15 K (kcal/mol): -1737.2812568241