Molecule SMILES: CC1OCC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.86132, 1.231, 1.14683
Dipole moment mu (Debye): 1.555
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1166.9637
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -460.114171
Internal energy at 298.15 K (Hartree): -460.104976
Enthalpy at 298.15 K (Hartree): -460.104032
Free energy at 298.15 K (Hartree): -460.148477
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1780.2882136481
Atomization energy at 298.15 K (kcal/mol): -1791.4045355831
Atomization enthalpy at 298.15 K (kcal/mol): -1802.0734436011
Atomization free energy at 298.15 K (kcal/mol): -1652.048591881