Molecule SMILES: OC12CC3(O)C1C=CC23
Rotational constants A, B, C (GHz): 2.54233, 1.97132, 1.43677
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 929.6529
Zero-point vibrational energy (Hartree): 0.135629
Internal energy at 0 K (Hartree): -421.769135
Internal energy at 298.15 K (Hartree): -421.761655
Enthalpy at 298.15 K (Hartree): -421.76071
Free energy at 298.15 K (Hartree): -421.800379
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1700.7934910011
Atomization energy at 298.15 K (kcal/mol): -1711.209512892
Atomization enthalpy at 298.15 K (kcal/mol): -1720.691801391
Atomization free energy at 298.15 K (kcal/mol): -1584.2594221201