Molecule SMILES: OC12CC=C3C=CC1C23
Rotational constants A, B, C (GHz): 3.1636, 1.85776, 1.37992
Dipole moment mu (Debye): 1.7215
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 928.147
Zero-point vibrational energy (Hartree): 0.136626
Internal energy at 0 K (Hartree): -384.621024
Internal energy at 298.15 K (Hartree): -384.614097
Enthalpy at 298.15 K (Hartree): -384.613152
Free energy at 298.15 K (Hartree): -384.651706
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1744.528358265
Atomization energy at 298.15 K (kcal/mol): -1755.292020142
Atomization enthalpy at 298.15 K (kcal/mol): -1764.774308641
Atomization free energy at 298.15 K (kcal/mol): -1627.8976529981