Molecule SMILES: CC1(O)C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.39382, 1.68821, 1.28301
Dipole moment mu (Debye): 1.1594
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1086.4416
Zero-point vibrational energy (Hartree): 0.180547
Internal energy at 0 K (Hartree): -387.010699
Internal energy at 298.15 K (Hartree): -387.001599
Enthalpy at 298.15 K (Hartree): -387.000655
Free energy at 298.15 K (Hartree): -387.04368
Heat capacity at 298.15 K (cal/mol K): 36.099
Atomization energy at 0 K (kcal/mol): -1988.367688012
Atomization energy at 298.15 K (kcal/mol): -2001.321983808
Atomization enthalpy at 298.15 K (kcal/mol): -2013.176883836
Atomization free energy at 298.15 K (kcal/mol): -1846.437702392