Molecule SMILES: CC(CO)C12CC1CO2
Rotational constants A, B, C (GHz): 3.29664, 1.04585, 0.96774
Dipole moment mu (Debye): 0.8713
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1315.3984
Zero-point vibrational energy (Hartree): 0.181116
Internal energy at 0 K (Hartree): -424.179777
Internal energy at 298.15 K (Hartree): -424.170257
Enthalpy at 298.15 K (Hartree): -424.169313
Free energy at 298.15 K (Hartree): -424.214272
Heat capacity at 298.15 K (cal/mol K): 35.45
Atomization energy at 0 K (kcal/mol): -1957.7898019511
Atomization energy at 298.15 K (kcal/mol): -1970.479916458
Atomization enthalpy at 298.15 K (kcal/mol): -1982.334816486
Atomization free energy at 298.15 K (kcal/mol): -1816.553841285