Molecule SMILES: CCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.44972, 1.78362, 1.46335
Dipole moment mu (Debye): 1.5729
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 956.4982
Zero-point vibrational energy (Hartree): 0.177231
Internal energy at 0 K (Hartree): -348.98082
Internal energy at 298.15 K (Hartree): -348.972847
Enthalpy at 298.15 K (Hartree): -348.971902
Free energy at 298.15 K (Hartree): -349.013186
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1873.466397549
Atomization energy at 298.15 K (kcal/mol): -1886.2387157351
Atomization enthalpy at 298.15 K (kcal/mol): -1897.500619758
Atomization free energy at 298.15 K (kcal/mol): -1740.2776122991