Molecule SMILES: CC1C=C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.50066, 1.91796, 1.35815
Dipole moment mu (Debye): 1.679
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 996.0416
Zero-point vibrational energy (Hartree): 0.158517
Internal energy at 0 K (Hartree): -385.786941
Internal energy at 298.15 K (Hartree): -385.779116
Enthalpy at 298.15 K (Hartree): -385.778172
Free energy at 298.15 K (Hartree): -385.818588
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1848.3001491041
Atomization energy at 298.15 K (kcal/mol): -1860.2774133871
Atomization enthalpy at 298.15 K (kcal/mol): -1870.946321405
Atomization free energy at 298.15 K (kcal/mol): -1718.9040282501