Molecule SMILES: CC1OCCC1C1CO1
Rotational constants A, B, C (GHz): 2.97806, 1.26338, 1.05457
Dipole moment mu (Debye): 2.0169
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1205.8324
Zero-point vibrational energy (Hartree): 0.182988
Internal energy at 0 K (Hartree): -424.209406
Internal energy at 298.15 K (Hartree): -424.200442
Enthalpy at 298.15 K (Hartree): -424.199498
Free energy at 298.15 K (Hartree): -424.243937
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1976.3822661121
Atomization energy at 298.15 K (kcal/mol): -1989.4212756231
Atomization enthalpy at 298.15 K (kcal/mol): -2001.276175651
Atomization free energy at 298.15 K (kcal/mol): -1835.16889577