Molecule SMILES: C1CC2CCC1CO2
Rotational constants A, B, C (GHz): 2.50868, 2.46239, 2.40727
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 786.8025
Zero-point vibrational energy (Hartree): 0.18174
Internal energy at 0 K (Hartree): -349.028629
Internal energy at 298.15 K (Hartree): -349.02199
Enthalpy at 298.15 K (Hartree): -349.021046
Free energy at 298.15 K (Hartree): -349.059507
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1903.4669753301
Atomization energy at 298.15 K (kcal/mol): -1917.0763905221
Atomization enthalpy at 298.15 K (kcal/mol): -1928.338922054
Atomization free energy at 298.15 K (kcal/mol): -1769.3444566881