Molecule SMILES: CC12CC=CC1CC2O
Rotational constants A, B, C (GHz): 2.0034, 1.78987, 1.59092
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1028.3227
Zero-point vibrational energy (Hartree): 0.183407
Internal energy at 0 K (Hartree): -387.095193
Internal energy at 298.15 K (Hartree): -387.086893
Enthalpy at 298.15 K (Hartree): -387.085949
Free energy at 298.15 K (Hartree): -387.127608
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -2041.3884334581
Atomization energy at 298.15 K (kcal/mol): -2054.8447364541
Atomization enthalpy at 298.15 K (kcal/mol): -2066.699636482
Atomization free energy at 298.15 K (kcal/mol): -1899.1032777441