Molecule SMILES: COC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 4.11592, 0.86442, 0.85406
Dipole moment mu (Debye): 1.4455
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1461.1377
Zero-point vibrational energy (Hartree): 0.181614
Internal energy at 0 K (Hartree): -424.179753
Internal energy at 298.15 K (Hartree): -424.170545
Enthalpy at 298.15 K (Hartree): -424.1696
Free energy at 298.15 K (Hartree): -424.214415
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1957.7747417351
Atomization energy at 298.15 K (kcal/mol): -1970.66063905
Atomization enthalpy at 298.15 K (kcal/mol): -1982.514911569
Atomization free energy at 298.15 K (kcal/mol): -1816.643575072