Molecule SMILES: CC12CC=CC1CO2
Rotational constants A, B, C (GHz): 3.04703, 2.3859, 1.79301
Dipole moment mu (Debye): 1.5144
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 814.5478
Zero-point vibrational energy (Hartree): 0.154757
Internal energy at 0 K (Hartree): -347.805765
Internal energy at 298.15 K (Hartree): -347.798746
Enthalpy at 298.15 K (Hartree): -347.797801
Free energy at 298.15 K (Hartree): -347.836624
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1763.9604294681
Atomization energy at 298.15 K (kcal/mol): -1775.5542857521
Atomization enthalpy at 298.15 K (kcal/mol): -1785.630197765
Atomization free energy at 298.15 K (kcal/mol): -1643.196949927