Molecule SMILES: CC1(O)CC2C(CO)C12
Rotational constants A, B, C (GHz): 3.23811, 1.06945, 0.96701
Dipole moment mu (Debye): 1.8226
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1296.5412
Zero-point vibrational energy (Hartree): 0.181129
Internal energy at 0 K (Hartree): -424.185736
Internal energy at 298.15 K (Hartree): -424.176294
Enthalpy at 298.15 K (Hartree): -424.17535
Free energy at 298.15 K (Hartree): -424.219621
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1961.5291280821
Atomization energy at 298.15 K (kcal/mol): -1974.268188291
Atomization enthalpy at 298.15 K (kcal/mol): -1986.123088319
Atomization free energy at 298.15 K (kcal/mol): -1819.910386926