Molecule SMILES: COC(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.34864, 1.2084, 0.95397
Dipole moment mu (Debye): 1.8795
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1280.5992
Zero-point vibrational energy (Hartree): 0.15881
Internal energy at 0 K (Hartree): -456.331838
Internal energy at 298.15 K (Hartree): -456.32177
Enthalpy at 298.15 K (Hartree): -456.320826
Free energy at 298.15 K (Hartree): -456.367033
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1756.0011053121
Atomization energy at 298.15 K (kcal/mol): -1766.5689843811
Atomization enthalpy at 298.15 K (kcal/mol): -1777.2378923991
Atomization free energy at 298.15 K (kcal/mol): -1627.95914888