Molecule SMILES: O=CCCCCC1CO1
Rotational constants A, B, C (GHz): 8.15339, 0.44172, 0.43555
Dipole moment mu (Debye): 2.7169
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2426.8827
Zero-point vibrational energy (Hartree): 0.179958
Internal energy at 0 K (Hartree): -424.216364
Internal energy at 298.15 K (Hartree): -424.206054
Enthalpy at 298.15 K (Hartree): -424.20511
Free energy at 298.15 K (Hartree): -424.253912
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1980.7484737341
Atomization energy at 298.15 K (kcal/mol): -1992.942856131
Atomization enthalpy at 298.15 K (kcal/mol): -2004.797756159
Atomization free energy at 298.15 K (kcal/mol): -1841.4282980451