Molecule SMILES: O=CCCC1CCCO1
Rotational constants A, B, C (GHz): 5.29228, 0.66375, 0.62022
Dipole moment mu (Debye): 3.9836
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1792.4141
Zero-point vibrational energy (Hartree): 0.182027
Internal energy at 0 K (Hartree): -424.247882
Internal energy at 298.15 K (Hartree): -424.238346
Enthalpy at 298.15 K (Hartree): -424.237402
Free energy at 298.15 K (Hartree): -424.284413
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -2000.5263023961
Atomization energy at 298.15 K (kcal/mol): -2013.206376759
Atomization enthalpy at 298.15 K (kcal/mol): -2025.061276787
Atomization free energy at 298.15 K (kcal/mol): -1860.5679500541