Molecule SMILES: CC12C3CC1=CCC23O
Rotational constants A, B, C (GHz): 2.26615, 1.9616, 1.53271
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 972.1959
Zero-point vibrational energy (Hartree): 0.158365
Internal energy at 0 K (Hartree): -385.792107
Internal energy at 298.15 K (Hartree): -385.784074
Enthalpy at 298.15 K (Hartree): -385.783129
Free energy at 298.15 K (Hartree): -385.823875
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1851.5418605981
Atomization energy at 298.15 K (kcal/mol): -1863.3886030091
Atomization enthalpy at 298.15 K (kcal/mol): -1874.056883518
Atomization free energy at 298.15 K (kcal/mol): -1722.2216683331