Molecule SMILES: OC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 4.26476, 2.16474, 1.8248
Dipole moment mu (Debye): 1.0338
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 752.6987
Zero-point vibrational energy (Hartree): 0.131955
Internal energy at 0 K (Hartree): -346.568449
Internal energy at 298.15 K (Hartree): -346.562282
Enthalpy at 298.15 K (Hartree): -346.561338
Free energy at 298.15 K (Hartree): -346.598177
Heat capacity at 298.15 K (cal/mol K): 25.808
Atomization energy at 0 K (kcal/mol): -1615.385123538
Atomization energy at 298.15 K (kcal/mol): -1625.736512002
Atomization enthalpy at 298.15 K (kcal/mol): -1634.627059514
Atomization free energy at 298.15 K (kcal/mol): -1507.28289309