Molecule SMILES: C1CC2CCC=CC2O1
Rotational constants A, B, C (GHz): 3.18277, 1.44352, 1.05523
Dipole moment mu (Debye): 1.748
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1164.6127
Zero-point vibrational energy (Hartree): 0.186061
Internal energy at 0 K (Hartree): -387.109212
Internal energy at 298.15 K (Hartree): -387.101591
Enthalpy at 298.15 K (Hartree): -387.100647
Free energy at 298.15 K (Hartree): -387.141366
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -2050.1854821291
Atomization energy at 298.15 K (kcal/mol): -2064.0678637361
Atomization enthalpy at 298.15 K (kcal/mol): -2075.922763764
Atomization free energy at 298.15 K (kcal/mol): -1907.7365465661