Molecule SMILES: CCC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 2.84445, 1.21357, 0.92591
Dipole moment mu (Debye): 0.2296
Isotropic polarizability alpha (Bohr^3): 94.73
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1364.7023
Zero-point vibrational energy (Hartree): 0.207045
Internal energy at 0 K (Hartree): -351.152919
Internal energy at 298.15 K (Hartree): -351.144008
Enthalpy at 298.15 K (Hartree): -351.143064
Free energy at 298.15 K (Hartree): -351.186756
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -2213.945250841
Atomization energy at 298.15 K (kcal/mol): -2228.7958788351
Atomization enthalpy at 298.15 K (kcal/mol): -2241.836770873
Atomization free energy at 298.15 K (kcal/mol): -2059.4374748251