Molecule SMILES: OC1CCC=C2CCC12
Rotational constants A, B, C (GHz): 2.53793, 1.66116, 1.23796
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1088.7757
Zero-point vibrational energy (Hartree): 0.184906
Internal energy at 0 K (Hartree): -387.092572
Internal energy at 298.15 K (Hartree): -387.084634
Enthalpy at 298.15 K (Hartree): -387.083689
Free energy at 298.15 K (Hartree): -387.124592
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -2039.7437323691
Atomization energy at 298.15 K (kcal/mol): -2053.4271936231
Atomization enthalpy at 298.15 K (kcal/mol): -2065.281466142
Atomization free energy at 298.15 K (kcal/mol): -1897.2107106001