Molecule SMILES: C1CC2CCCC1CO2
Rotational constants A, B, C (GHz): 2.06922, 1.91006, 1.64952
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1015.1843
Zero-point vibrational energy (Hartree): 0.210895
Internal energy at 0 K (Hartree): -388.312475
Internal energy at 298.15 K (Hartree): -388.304897
Enthalpy at 298.15 K (Hartree): -388.303953
Free energy at 298.15 K (Hartree): -388.344082
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -2177.3922240821
Atomization energy at 298.15 K (kcal/mol): -2193.0786940641
Atomization enthalpy at 298.15 K (kcal/mol): -2206.119586102
Atomization free energy at 298.15 K (kcal/mol): -2021.2290793241