Molecule SMILES: CCC1C(C)C(O)C1C
Rotational constants A, B, C (GHz): 2.41312, 1.17085, 0.96816
Dipole moment mu (Debye): 1.5026
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1382.1771
Zero-point vibrational energy (Hartree): 0.227725
Internal energy at 0 K (Hartree): -389.48815
Internal energy at 298.15 K (Hartree): -389.477371
Enthalpy at 298.15 K (Hartree): -389.476427
Free energy at 298.15 K (Hartree): -389.523292
Heat capacity at 298.15 K (cal/mol K): 40.656
Atomization energy at 0 K (kcal/mol): -2287.2872477431
Atomization energy at 298.15 K (kcal/mol): -2302.7421669041
Atomization enthalpy at 298.15 K (kcal/mol): -2316.969050952
Atomization free energy at 298.15 K (kcal/mol): -2119.9713855281