Molecule SMILES: OC1CC2(CCC2O)C1
Rotational constants A, B, C (GHz): 2.66446, 1.47561, 1.15273
Dipole moment mu (Debye): 3.0256
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1131.1217
Zero-point vibrational energy (Hartree): 0.182705
Internal energy at 0 K (Hartree): -424.201583
Internal energy at 298.15 K (Hartree): -424.193004
Enthalpy at 298.15 K (Hartree): -424.192059
Free energy at 298.15 K (Hartree): -424.234256
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -1971.4732632051
Atomization energy at 298.15 K (kcal/mol): -1984.753863681
Atomization enthalpy at 298.15 K (kcal/mol): -1996.6081362
Atomization free energy at 298.15 K (kcal/mol): -1829.093981141