Molecule SMILES: CC12CC3C1C(O2)C3=O
Rotational constants A, B, C (GHz): 3.84884, 1.46918, 1.29824
Dipole moment mu (Debye): 3.6756
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 995.2931
Zero-point vibrational energy (Hartree): 0.135546
Internal energy at 0 K (Hartree): -421.796173
Internal energy at 298.15 K (Hartree): -421.788817
Enthalpy at 298.15 K (Hartree): -421.787873
Free energy at 298.15 K (Hartree): -421.827763
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1717.7600793431
Atomization energy at 298.15 K (kcal/mol): -1728.2539123501
Atomization enthalpy at 298.15 K (kcal/mol): -1737.736828358
Atomization free energy at 298.15 K (kcal/mol): -1601.4431285761