Molecule SMILES: OCC1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.17427, 1.22133, 1.04629
Dipole moment mu (Debye): 2.9345
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1176.6388
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -460.117199
Internal energy at 298.15 K (Hartree): -460.108317
Enthalpy at 298.15 K (Hartree): -460.107373
Free energy at 298.15 K (Hartree): -460.15031
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -1782.1883109001
Atomization energy at 298.15 K (kcal/mol): -1793.5010431521
Atomization enthalpy at 298.15 K (kcal/mol): -1804.16995117
Atomization free energy at 298.15 K (kcal/mol): -1653.1988158781