Molecule SMILES: CC1C2CC2(O)CC1O
Rotational constants A, B, C (GHz): 2.72553, 1.38932, 1.16804
Dipole moment mu (Debye): 2.1767
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1143.7825
Zero-point vibrational energy (Hartree): 0.1823
Internal energy at 0 K (Hartree): -424.223799
Internal energy at 298.15 K (Hartree): -424.21486
Enthalpy at 298.15 K (Hartree): -424.213916
Free energy at 298.15 K (Hartree): -424.256571
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1985.4140031491
Atomization energy at 298.15 K (kcal/mol): -1998.4687003851
Atomization enthalpy at 298.15 K (kcal/mol): -2010.323600413
Atomization free energy at 298.15 K (kcal/mol): -1843.0968444761