Molecule SMILES: CC1(CC2(O)CC12)C=O
Rotational constants A, B, C (GHz): 3.12003, 1.20374, 1.04019
Dipole moment mu (Debye): 3.6093
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1193.0328
Zero-point vibrational energy (Hartree): 0.156827
Internal energy at 0 K (Hartree): -423.004562
Internal energy at 298.15 K (Hartree): -422.995491
Enthalpy at 298.15 K (Hartree): -422.994547
Free energy at 298.15 K (Hartree): -423.038074
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1848.1834324301
Atomization energy at 298.15 K (kcal/mol): -1859.3781929901
Atomization enthalpy at 298.15 K (kcal/mol): -1870.0471010081
Atomization free energy at 298.15 K (kcal/mol): -1719.701592189