Molecule SMILES: O=CCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.3393, 1.13492, 0.98536
Dipole moment mu (Debye): 3.4437
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1236.8334
Zero-point vibrational energy (Hartree): 0.158138
Internal energy at 0 K (Hartree): -423.00242
Internal energy at 298.15 K (Hartree): -422.993804
Enthalpy at 298.15 K (Hartree): -422.99286
Free energy at 298.15 K (Hartree): -423.037002
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1846.839308152
Atomization energy at 298.15 K (kcal/mol): -1858.3195853071
Atomization enthalpy at 298.15 K (kcal/mol): -1868.988493325
Atomization free energy at 298.15 K (kcal/mol): -1719.028902541