Molecule SMILES: CC1=C2C3C4C3C2C4C1
Rotational constants A, B, C (GHz): 3.38794, 1.8, 1.51085
Dipole moment mu (Debye): 0.9917
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 935.9567
Zero-point vibrational energy (Hartree): 0.15967
Internal energy at 0 K (Hartree): -348.638127
Internal energy at 298.15 K (Hartree): -348.631115
Enthalpy at 298.15 K (Hartree): -348.630171
Free energy at 298.15 K (Hartree): -348.669206
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1891.593877541
Atomization energy at 298.15 K (kcal/mol): -1904.0819341501
Atomization enthalpy at 298.15 K (kcal/mol): -1914.750842168
Atomization free energy at 298.15 K (kcal/mol): -1762.097355247