Molecule SMILES: CC1=CCCC2CC12C
Rotational constants A, B, C (GHz): 2.10097, 1.74616, 1.1975
Dipole moment mu (Debye): 0.1883
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1170.3541
Zero-point vibrational energy (Hartree): 0.206805
Internal energy at 0 K (Hartree): -351.171702
Internal energy at 298.15 K (Hartree): -351.162735
Enthalpy at 298.15 K (Hartree): -351.16179
Free energy at 298.15 K (Hartree): -351.204641
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -2225.731752388
Atomization energy at 298.15 K (kcal/mol): -2240.5472398781
Atomization enthalpy at 298.15 K (kcal/mol): -2253.587504407
Atomization free energy at 298.15 K (kcal/mol): -2070.66047329