Molecule SMILES: CCC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.12494, 1.40991, 1.23478
Dipole moment mu (Debye): 1.4845
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1122.6661
Zero-point vibrational energy (Hartree): 0.183451
Internal energy at 0 K (Hartree): -387.087577
Internal energy at 298.15 K (Hartree): -387.079454
Enthalpy at 298.15 K (Hartree): -387.07851
Free energy at 298.15 K (Hartree): -387.119892
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -2036.6093249141
Atomization energy at 298.15 K (kcal/mol): -2050.1766970031
Atomization enthalpy at 298.15 K (kcal/mol): -2062.031597031
Atomization free energy at 298.15 K (kcal/mol): -1894.2614183001