Molecule SMILES: CC1C2C(CC12O)C=O
Rotational constants A, B, C (GHz): 2.69419, 1.14731, 0.94168
Dipole moment mu (Debye): 3.8378
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1285.5088
Zero-point vibrational energy (Hartree): 0.157139
Internal energy at 0 K (Hartree): -423.002366
Internal energy at 298.15 K (Hartree): -422.993173
Enthalpy at 298.15 K (Hartree): -422.992229
Free energy at 298.15 K (Hartree): -423.036447
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -1846.8054226661
Atomization energy at 298.15 K (kcal/mol): -1857.9236271281
Atomization enthalpy at 298.15 K (kcal/mol): -1868.5925351461
Atomization free energy at 298.15 K (kcal/mol): -1718.6806350461