Molecule SMILES: CC1(C)CC2CC2C1O
Rotational constants A, B, C (GHz): 2.36068, 1.59582, 1.29563
Dipole moment mu (Debye): 1.3308
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1120.9058
Zero-point vibrational energy (Hartree): 0.206104
Internal energy at 0 K (Hartree): -388.292766
Internal energy at 298.15 K (Hartree): -388.283759
Enthalpy at 298.15 K (Hartree): -388.282815
Free energy at 298.15 K (Hartree): -388.325606
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -2165.024649201
Atomization energy at 298.15 K (kcal/mol): -2179.8144088221
Atomization enthalpy at 298.15 K (kcal/mol): -2192.85530086
Atomization free energy at 298.15 K (kcal/mol): -2009.6352230401