Molecule SMILES: CC1(CO)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.31671, 1.08297, 1.00417
Dipole moment mu (Debye): 1.8166
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1271.0535
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -424.18616
Internal energy at 298.15 K (Hartree): -424.176673
Enthalpy at 298.15 K (Hartree): -424.175729
Free energy at 298.15 K (Hartree): -424.220035
Heat capacity at 298.15 K (cal/mol K): 36.264
Atomization energy at 0 K (kcal/mol): -1961.795191898
Atomization energy at 298.15 K (kcal/mol): -1974.506014202
Atomization enthalpy at 298.15 K (kcal/mol): -1986.36091423
Atomization free energy at 298.15 K (kcal/mol): -1820.170175652