Molecule SMILES: COC1CCC(CO)C1
Rotational constants A, B, C (GHz): 3.50914, 0.84766, 0.81126
Dipole moment mu (Debye): 0.6876
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1543.6272
Zero-point vibrational energy (Hartree): 0.20577
Internal energy at 0 K (Hartree): -425.427246
Internal energy at 298.15 K (Hartree): -425.417282
Enthalpy at 298.15 K (Hartree): -425.416338
Free energy at 298.15 K (Hartree): -425.463185
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -2112.7362067581
Atomization energy at 298.15 K (kcal/mol): -2126.9248127571
Atomization enthalpy at 298.15 K (kcal/mol): -2139.965704795
Atomization free energy at 298.15 K (kcal/mol): -1959.035407316