Molecule SMILES: CC(C)CC1(O)CC1C
Rotational constants A, B, C (GHz): 2.50351, 0.95386, 0.88242
Dipole moment mu (Debye): 1.2208
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1536.9823
Zero-point vibrational energy (Hartree): 0.22614
Internal energy at 0 K (Hartree): -389.488574
Internal energy at 298.15 K (Hartree): -389.477423
Enthalpy at 298.15 K (Hartree): -389.476479
Free energy at 298.15 K (Hartree): -389.5245
Heat capacity at 298.15 K (cal/mol K): 41.963
Atomization energy at 0 K (kcal/mol): -2287.5533115591
Atomization energy at 298.15 K (kcal/mol): -2302.7747973721
Atomization enthalpy at 298.15 K (kcal/mol): -2317.00168142
Atomization free energy at 298.15 K (kcal/mol): -2120.7294164