Molecule SMILES: CC1(C)CC2CC2O1
Rotational constants A, B, C (GHz): 3.72008, 1.70826, 1.68751
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 909.4975
Zero-point vibrational energy (Hartree): 0.176786
Internal energy at 0 K (Hartree): -349.00513
Internal energy at 298.15 K (Hartree): -348.997275
Enthalpy at 298.15 K (Hartree): -348.99633
Free energy at 298.15 K (Hartree): -349.036792
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1888.7211413391
Atomization energy at 298.15 K (kcal/mol): -1901.5675055871
Atomization enthalpy at 298.15 K (kcal/mol): -1912.82940961
Atomization free energy at 298.15 K (kcal/mol): -1755.0905897531