Molecule SMILES: CCCC1OC(C)C1O
Rotational constants A, B, C (GHz): 2.80554, 0.88772, 0.80904
Dipole moment mu (Debye): 0.3434
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1583.5103
Zero-point vibrational energy (Hartree): 0.203782
Internal energy at 0 K (Hartree): -425.41918
Internal energy at 298.15 K (Hartree): -425.408543
Enthalpy at 298.15 K (Hartree): -425.407599
Free energy at 298.15 K (Hartree): -425.456023
Heat capacity at 298.15 K (cal/mol K): 38.347
Atomization energy at 0 K (kcal/mol): -2107.6747191641
Atomization energy at 298.15 K (kcal/mol): -2121.441011606
Atomization enthalpy at 298.15 K (kcal/mol): -2134.481903644
Atomization free energy at 298.15 K (kcal/mol): -1954.541187858