Molecule SMILES: CC1(CO)CC2C(O)C12
Rotational constants A, B, C (GHz): 3.24345, 1.16149, 1.04579
Dipole moment mu (Debye): 1.5376
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1220.6192
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -424.186327
Internal energy at 298.15 K (Hartree): -424.177059
Enthalpy at 298.15 K (Hartree): -424.176115
Free energy at 298.15 K (Hartree): -424.219649
Heat capacity at 298.15 K (cal/mol K): 36.148
Atomization energy at 0 K (kcal/mol): -1961.8999859011
Atomization energy at 298.15 K (kcal/mol): -1974.748232676
Atomization enthalpy at 298.15 K (kcal/mol): -1986.603132704
Atomization free energy at 298.15 K (kcal/mol): -1819.927957178