Molecule SMILES: CCCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.00662, 1.03869, 0.86573
Dipole moment mu (Debye): 2.649
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1388.3686
Zero-point vibrational energy (Hartree): 0.157404
Internal energy at 0 K (Hartree): -423.003407
Internal energy at 298.15 K (Hartree): -422.994388
Enthalpy at 298.15 K (Hartree): -422.993443
Free energy at 298.15 K (Hartree): -423.037976
Heat capacity at 298.15 K (cal/mol K): 32.772
Atomization energy at 0 K (kcal/mol): -1847.4586595351
Atomization energy at 298.15 K (kcal/mol): -1858.6860505631
Atomization enthalpy at 298.15 K (kcal/mol): -1869.3543310721
Atomization free energy at 298.15 K (kcal/mol): -1719.6400963071