Molecule SMILES: OCC1CC1O
Rotational constants A, B, C (GHz): 7.09242, 2.32143, 1.99737
Dipole moment mu (Debye): 1.0353
Isotropic polarizability alpha (Bohr^3): 49.8
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 634.7594
Zero-point vibrational energy (Hartree): 0.11882
Internal energy at 0 K (Hartree): -307.536915
Internal energy at 298.15 K (Hartree): -307.530074
Enthalpy at 298.15 K (Hartree): -307.52913
Free energy at 298.15 K (Hartree): -307.567447
Heat capacity at 298.15 K (cal/mol K): 24.284
Atomization energy at 0 K (kcal/mol): -1266.6175038651
Atomization energy at 298.15 K (kcal/mol): -1274.766963248
Atomization enthalpy at 298.15 K (kcal/mol): -1282.472773768
Atomization free energy at 298.15 K (kcal/mol): -1177.018003791