Molecule SMILES: CC1C2CC2OCC1O
Rotational constants A, B, C (GHz): 2.17667, 1.83965, 1.32054
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1059.0147
Zero-point vibrational energy (Hartree): 0.183938
Internal energy at 0 K (Hartree): -424.215078
Internal energy at 298.15 K (Hartree): -424.206741
Enthalpy at 298.15 K (Hartree): -424.205797
Free energy at 298.15 K (Hartree): -424.247475
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1979.9414971601
Atomization energy at 298.15 K (kcal/mol): -1993.3739548141
Atomization enthalpy at 298.15 K (kcal/mol): -2005.2288548421
Atomization free energy at 298.15 K (kcal/mol): -1837.3890226121