Molecule SMILES: OCC12CC3C1C2C3O
Rotational constants A, B, C (GHz): 3.72154, 1.11464, 1.04135
Dipole moment mu (Debye): 1.6007
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1199.9657
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -422.962392
Internal energy at 298.15 K (Hartree): -422.954177
Enthalpy at 298.15 K (Hartree): -422.953233
Free energy at 298.15 K (Hartree): -422.995105
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1821.7213779001
Atomization energy at 298.15 K (kcal/mol): -1833.4532861641
Atomization enthalpy at 298.15 K (kcal/mol): -1844.122194182
Atomization free energy at 298.15 K (kcal/mol): -1692.7381579681