Molecule SMILES: CCOCCC#CC=O
Rotational constants A, B, C (GHz): 12.13748, 0.39764, 0.38876
Dipole moment mu (Debye): 4.2882
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2697.3134
Zero-point vibrational energy (Hartree): 0.155587
Internal energy at 0 K (Hartree): -423.000189
Internal energy at 298.15 K (Hartree): -422.989233
Enthalpy at 298.15 K (Hartree): -422.988289
Free energy at 298.15 K (Hartree): -423.038798
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1845.439335573
Atomization energy at 298.15 K (kcal/mol): -1855.451241668
Atomization enthalpy at 298.15 K (kcal/mol): -1866.120149686
Atomization free energy at 298.15 K (kcal/mol): -1720.155908705