Molecule SMILES: CCCC1COCC1=O
Rotational constants A, B, C (GHz): 3.32579, 0.93518, 0.7685
Dipole moment mu (Debye): 1.6706
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1524.225
Zero-point vibrational energy (Hartree): 0.181921
Internal energy at 0 K (Hartree): -424.254496
Internal energy at 298.15 K (Hartree): -424.245046
Enthalpy at 298.15 K (Hartree): -424.244102
Free energy at 298.15 K (Hartree): -424.289478
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -2004.6766469221
Atomization energy at 298.15 K (kcal/mol): -2017.4106870591
Atomization enthalpy at 298.15 K (kcal/mol): -2029.265587087
Atomization free energy at 298.15 K (kcal/mol): -1863.746283139