Molecule SMILES: CC1OC(CO)C1C#N
Rotational constants A, B, C (GHz): 2.14474, 1.37974, 1.0188
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1210.3801
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -439.080244
Internal energy at 298.15 K (Hartree): -439.070949
Enthalpy at 298.15 K (Hartree): -439.070005
Free energy at 298.15 K (Hartree): -439.115169
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1747.0703972241
Atomization energy at 298.15 K (kcal/mol): -1757.2354155151
Atomization enthalpy at 298.15 K (kcal/mol): -1767.311327528
Atomization free energy at 298.15 K (kcal/mol): -1625.852601167