Molecule SMILES: CC1CC2C(C=O)C12O
Rotational constants A, B, C (GHz): 2.08997, 1.35477, 1.1944
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1167.9467
Zero-point vibrational energy (Hartree): 0.157342
Internal energy at 0 K (Hartree): -423.002361
Internal energy at 298.15 K (Hartree): -422.993263
Enthalpy at 298.15 K (Hartree): -422.992319
Free energy at 298.15 K (Hartree): -423.036028
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1846.8022851211
Atomization energy at 298.15 K (kcal/mol): -1857.9801029381
Atomization enthalpy at 298.15 K (kcal/mol): -1868.6490109561
Atomization free energy at 298.15 K (kcal/mol): -1718.4177087751