Molecule SMILES: CC12C3C4C=C1CC2C34
Rotational constants A, B, C (GHz): 2.67432, 2.16638, 1.79295
Dipole moment mu (Debye): 1.315
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 875.9636
Zero-point vibrational energy (Hartree): 0.160377
Internal energy at 0 K (Hartree): -348.659883
Internal energy at 298.15 K (Hartree): -348.653144
Enthalpy at 298.15 K (Hartree): -348.6522
Free energy at 298.15 K (Hartree): -348.690311
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1905.245963345
Atomization energy at 298.15 K (kcal/mol): -1917.9053299111
Atomization enthalpy at 298.15 K (kcal/mol): -1928.574237929
Atomization free energy at 298.15 K (kcal/mol): -1775.3409326921