Molecule SMILES: CC1C2OCC2C1(C)O
Rotational constants A, B, C (GHz): 2.18239, 1.66053, 1.34587
Dipole moment mu (Debye): 1.4437
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1080.5133
Zero-point vibrational energy (Hartree): 0.181288
Internal energy at 0 K (Hartree): -424.193854
Internal energy at 298.15 K (Hartree): -424.184816
Enthalpy at 298.15 K (Hartree): -424.183872
Free energy at 298.15 K (Hartree): -424.227146
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1966.6232461441
Atomization energy at 298.15 K (kcal/mol): -1979.615819989
Atomization enthalpy at 298.15 K (kcal/mol): -1991.470720017
Atomization free energy at 298.15 K (kcal/mol): -1824.632392151