Molecule SMILES: OCC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.80248, 1.76955, 1.49602
Dipole moment mu (Debye): 2.3896
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 891.5307
Zero-point vibrational energy (Hartree): 0.154359
Internal energy at 0 K (Hartree): -384.875979
Internal energy at 298.15 K (Hartree): -384.868544
Enthalpy at 298.15 K (Hartree): -384.8676
Free energy at 298.15 K (Hartree): -384.907394
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1671.344493631
Atomization energy at 298.15 K (kcal/mol): -1682.676678662
Atomization enthalpy at 298.15 K (kcal/mol): -1692.753218184
Atomization free energy at 298.15 K (kcal/mol): -1550.673885422