Molecule SMILES: CCCC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.96103, 0.92507, 0.84179
Dipole moment mu (Debye): 0.2455
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1486.5568
Zero-point vibrational energy (Hartree): 0.206478
Internal energy at 0 K (Hartree): -351.163634
Internal energy at 298.15 K (Hartree): -351.154629
Enthalpy at 298.15 K (Hartree): -351.153685
Free energy at 298.15 K (Hartree): -351.19749
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -2220.669009776
Atomization energy at 298.15 K (kcal/mol): -2235.4606519241
Atomization enthalpy at 298.15 K (kcal/mol): -2248.501543962
Atomization free energy at 298.15 K (kcal/mol): -2066.1731564311