Molecule SMILES: CC1=CC2(CC2)CC1O
Rotational constants A, B, C (GHz): 2.85531, 1.23965, 1.0068
Dipole moment mu (Debye): 1.4593
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1268.7604
Zero-point vibrational energy (Hartree): 0.182298
Internal energy at 0 K (Hartree): -387.096369
Internal energy at 298.15 K (Hartree): -387.087307
Enthalpy at 298.15 K (Hartree): -387.086363
Free energy at 298.15 K (Hartree): -387.130092
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -2042.126384042
Atomization energy at 298.15 K (kcal/mol): -2055.1045251801
Atomization enthalpy at 298.15 K (kcal/mol): -2066.959425208
Atomization free energy at 298.15 K (kcal/mol): -1900.6620101001