Molecule SMILES: O=CC12OC1C1CCC21
Rotational constants A, B, C (GHz): 4.21202, 1.24409, 1.15503
Dipole moment mu (Debye): 3.7967
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1083.9507
Zero-point vibrational energy (Hartree): 0.135178
Internal energy at 0 K (Hartree): -421.769638
Internal energy at 298.15 K (Hartree): -421.762119
Enthalpy at 298.15 K (Hartree): -421.761175
Free energy at 298.15 K (Hartree): -421.80181
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1701.109128028
Atomization energy at 298.15 K (kcal/mol): -1711.500677068
Atomization enthalpy at 298.15 K (kcal/mol): -1720.983593076
Atomization free energy at 298.15 K (kcal/mol): -1585.157387499