Molecule SMILES: CC1OC1C1CCC1O
Rotational constants A, B, C (GHz): 3.10841, 1.06189, 0.87929
Dipole moment mu (Debye): 2.4324
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1379.4264
Zero-point vibrational energy (Hartree): 0.181275
Internal energy at 0 K (Hartree): -424.192419
Internal energy at 298.15 K (Hartree): -424.182951
Enthalpy at 298.15 K (Hartree): -424.182007
Free energy at 298.15 K (Hartree): -424.227198
Heat capacity at 298.15 K (cal/mol K): 35.181
Atomization energy at 0 K (kcal/mol): -1965.722770729
Atomization energy at 298.15 K (kcal/mol): -1978.445515704
Atomization enthalpy at 298.15 K (kcal/mol): -1990.300415732
Atomization free energy at 298.15 K (kcal/mol): -1824.665022619