Molecule SMILES: CCCC1CCOC1=O
Rotational constants A, B, C (GHz): 2.79547, 1.03882, 0.86347
Dipole moment mu (Debye): 4.0673
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1430.7961
Zero-point vibrational energy (Hartree): 0.183251
Internal energy at 0 K (Hartree): -424.284857
Internal energy at 298.15 K (Hartree): -424.275556
Enthalpy at 298.15 K (Hartree): -424.274612
Free energy at 298.15 K (Hartree): -424.319728
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -2023.7284476711
Atomization energy at 298.15 K (kcal/mol): -2036.5559866491
Atomization enthalpy at 298.15 K (kcal/mol): -2048.410886677
Atomization free energy at 298.15 K (kcal/mol): -1882.7284303891