Molecule SMILES: CC(CO)CCC1CO1
Rotational constants A, B, C (GHz): 4.40634, 0.58706, 0.54446
Dipole moment mu (Debye): 1.2165
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 2043.8005
Zero-point vibrational energy (Hartree): 0.203566
Internal energy at 0 K (Hartree): -425.402698
Internal energy at 298.15 K (Hartree): -425.391871
Enthalpy at 298.15 K (Hartree): -425.390927
Free energy at 298.15 K (Hartree): -425.439856
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -2097.3321158261
Atomization energy at 298.15 K (kcal/mol): -2110.979181558
Atomization enthalpy at 298.15 K (kcal/mol): -2124.020073596
Atomization free energy at 298.15 K (kcal/mol): -1944.396249855