Molecule SMILES: CC1OC2(C#N)C(O)C12
Rotational constants A, B, C (GHz): 3.06497, 1.31336, 1.09309
Dipole moment mu (Debye): 4.1778
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1115.2482
Zero-point vibrational energy (Hartree): 0.123282
Internal energy at 0 K (Hartree): -437.849577
Internal energy at 298.15 K (Hartree): -437.841304
Enthalpy at 298.15 K (Hartree): -437.84036
Free energy at 298.15 K (Hartree): -437.882234
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1602.6673986351
Atomization energy at 298.15 K (kcal/mol): -1611.696625636
Atomization enthalpy at 298.15 K (kcal/mol): -1620.586545639
Atomization free energy at 298.15 K (kcal/mol): -1493.397373938