Molecule SMILES: CC1=CC2CCC2C1O
Rotational constants A, B, C (GHz): 2.65861, 1.51591, 1.13244
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1151.6533
Zero-point vibrational energy (Hartree): 0.18352
Internal energy at 0 K (Hartree): -387.096283
Internal energy at 298.15 K (Hartree): -387.087717
Enthalpy at 298.15 K (Hartree): -387.086773
Free energy at 298.15 K (Hartree): -387.129186
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -2042.0724182681
Atomization energy at 298.15 K (kcal/mol): -2055.3618038701
Atomization enthalpy at 298.15 K (kcal/mol): -2067.216703898
Atomization free energy at 298.15 K (kcal/mol): -1900.0934869461