Molecule SMILES: O=CC1OCC11CC1
Rotational constants A, B, C (GHz): 2.84568, 2.05974, 1.38103
Dipole moment mu (Debye): 2.473
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 900.8195
Zero-point vibrational energy (Hartree): 0.128898
Internal energy at 0 K (Hartree): -383.706366
Internal energy at 298.15 K (Hartree): -383.698665
Enthalpy at 298.15 K (Hartree): -383.697721
Free energy at 298.15 K (Hartree): -383.739187
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1565.253429528
Atomization energy at 298.15 K (kcal/mol): -1574.641591677
Atomization enthalpy at 298.15 K (kcal/mol): -1583.532139189
Atomization free energy at 298.15 K (kcal/mol): -1458.8360607451