Molecule SMILES: CC1CC2(C)CC(C2)O1
Rotational constants A, B, C (GHz): 2.78828, 1.44302, 1.16153
Dipole moment mu (Debye): 1.3189
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1179.3554
Zero-point vibrational energy (Hartree): 0.20672
Internal energy at 0 K (Hartree): -388.294584
Internal energy at 298.15 K (Hartree): -388.286058
Enthalpy at 298.15 K (Hartree): -388.285113
Free energy at 298.15 K (Hartree): -388.326985
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -2166.1654605631
Atomization energy at 298.15 K (kcal/mol): -2181.2570520131
Atomization enthalpy at 298.15 K (kcal/mol): -2194.297316542
Atomization free energy at 298.15 K (kcal/mol): -2010.5005579511