Molecule SMILES: CC1=CCC2CCC12C
Rotational constants A, B, C (GHz): 2.07635, 1.75159, 1.35987
Dipole moment mu (Debye): 0.2131
Isotropic polarizability alpha (Bohr^3): 90.78
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1120.6386
Zero-point vibrational energy (Hartree): 0.206455
Internal energy at 0 K (Hartree): -351.174664
Internal energy at 298.15 K (Hartree): -351.165765
Enthalpy at 298.15 K (Hartree): -351.164821
Free energy at 298.15 K (Hartree): -351.207616
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -2227.5904340461
Atomization energy at 298.15 K (kcal/mol): -2242.4485921481
Atomization enthalpy at 298.15 K (kcal/mol): -2255.489484186
Atomization free energy at 298.15 K (kcal/mol): -2072.527312565