Molecule SMILES: CC(CO)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.51652, 1.07944, 1.02196
Dipole moment mu (Debye): 1.7165
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1342.3292
Zero-point vibrational energy (Hartree): 0.203924
Internal energy at 0 K (Hartree): -425.413088
Internal energy at 298.15 K (Hartree): -425.402701
Enthalpy at 298.15 K (Hartree): -425.401757
Free energy at 298.15 K (Hartree): -425.448041
Heat capacity at 298.15 K (cal/mol K): 39.199
Atomization energy at 0 K (kcal/mol): -2103.8519343361
Atomization energy at 298.15 K (kcal/mol): -2117.775104028
Atomization enthalpy at 298.15 K (kcal/mol): -2130.815996066
Atomization free energy at 298.15 K (kcal/mol): -1949.53241102