Molecule SMILES: CC12CCCC1=CCO2
Rotational constants A, B, C (GHz): 2.623, 1.66009, 1.33637
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1061.4696
Zero-point vibrational energy (Hartree): 0.184008
Internal energy at 0 K (Hartree): -387.111081
Internal energy at 298.15 K (Hartree): -387.102879
Enthalpy at 298.15 K (Hartree): -387.101935
Free energy at 298.15 K (Hartree): -387.143616
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -2051.3582964501
Atomization energy at 298.15 K (kcal/mol): -2064.8760953281
Atomization enthalpy at 298.15 K (kcal/mol): -2076.730995356
Atomization free energy at 298.15 K (kcal/mol): -1909.1484418161