Molecule SMILES: O=C1CC(CO1)C1CO1
Rotational constants A, B, C (GHz): 4.52771, 0.99125, 0.9026
Dipole moment mu (Debye): 4.9406
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1267.2996
Zero-point vibrational energy (Hartree): 0.136856
Internal energy at 0 K (Hartree): -458.983073
Internal energy at 298.15 K (Hartree): -458.975245
Enthalpy at 298.15 K (Hartree): -458.974301
Free energy at 298.15 K (Hartree): -459.016162
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1698.3656586801
Atomization energy at 298.15 K (kcal/mol): -1708.56267993
Atomization enthalpy at 298.15 K (kcal/mol): -1718.0455959381
Atomization free energy at 298.15 K (kcal/mol): -1582.7333202321