Molecule SMILES: CC1(CCC1)CCO
Rotational constants A, B, C (GHz): 3.91657, 1.1057, 1.04806
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1239.9263
Zero-point vibrational energy (Hartree): 0.199556
Internal energy at 0 K (Hartree): -350.193896
Internal energy at 298.15 K (Hartree): -350.184588
Enthalpy at 298.15 K (Hartree): -350.183644
Free energy at 298.15 K (Hartree): -350.227834
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -2006.830885319
Atomization energy at 298.15 K (kcal/mol): -2020.5425844781
Atomization enthalpy at 298.15 K (kcal/mol): -2032.99110802
Atomization free energy at 298.15 K (kcal/mol): -1861.257582445