Molecule SMILES: CC1(O)C2CC2CC1O
Rotational constants A, B, C (GHz): 2.09597, 1.71922, 1.50855
Dipole moment mu (Debye): 1.4892
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1037.9709
Zero-point vibrational energy (Hartree): 0.182167
Internal energy at 0 K (Hartree): -424.226071
Internal energy at 298.15 K (Hartree): -424.217181
Enthalpy at 298.15 K (Hartree): -424.216237
Free energy at 298.15 K (Hartree): -424.258621
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1986.8397035971
Atomization energy at 298.15 K (kcal/mol): -1999.925148774
Atomization enthalpy at 298.15 K (kcal/mol): -2011.780048802
Atomization free energy at 298.15 K (kcal/mol): -1844.383237926