Molecule SMILES: CC(CO)C1OC1C
Rotational constants A, B, C (GHz): 3.25686, 1.24581, 1.01826
Dipole moment mu (Debye): 1.0376
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1205.346
Zero-point vibrational energy (Hartree): 0.174777
Internal energy at 0 K (Hartree): -386.120827
Internal energy at 298.15 K (Hartree): -386.111222
Enthalpy at 298.15 K (Hartree): -386.110278
Free energy at 298.15 K (Hartree): -386.155442
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1824.6461973491
Atomization energy at 298.15 K (kcal/mol): -1836.393793338
Atomization enthalpy at 298.15 K (kcal/mol): -1847.65632487
Atomization free energy at 298.15 K (kcal/mol): -1692.612656168