Molecule SMILES: CC12C3C4C3C1=CCC24
Rotational constants A, B, C (GHz): 2.44983, 2.28692, 1.77753
Dipole moment mu (Debye): 1.0644
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 882.9732
Zero-point vibrational energy (Hartree): 0.159594
Internal energy at 0 K (Hartree): -348.637118
Internal energy at 298.15 K (Hartree): -348.630137
Enthalpy at 298.15 K (Hartree): -348.629193
Free energy at 298.15 K (Hartree): -348.667806
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1890.96072096
Atomization energy at 298.15 K (kcal/mol): -1903.4682303481
Atomization enthalpy at 298.15 K (kcal/mol): -1914.137138366
Atomization free energy at 298.15 K (kcal/mol): -1761.218842647