Molecule SMILES: COCCC1CC1O
Rotational constants A, B, C (GHz): 5.61108, 0.80573, 0.75729
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1533.9294
Zero-point vibrational energy (Hartree): 0.175201
Internal energy at 0 K (Hartree): -386.107379
Internal energy at 298.15 K (Hartree): -386.097865
Enthalpy at 298.15 K (Hartree): -386.096921
Free energy at 298.15 K (Hartree): -386.142449
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1816.207456317
Atomization energy at 298.15 K (kcal/mol): -1828.012155625
Atomization enthalpy at 298.15 K (kcal/mol): -1839.274687157
Atomization free energy at 298.15 K (kcal/mol): -1684.459431731