Molecule SMILES: COC(C#N)C(N)CO
Rotational constants A, B, C (GHz): 2.48248, 1.03535, 0.84056
Dipole moment mu (Debye): 5.5106
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1409.4013
Zero-point vibrational energy (Hartree): 0.157465
Internal energy at 0 K (Hartree): -456.326204
Internal energy at 298.15 K (Hartree): -456.315499
Enthalpy at 298.15 K (Hartree): -456.314555
Free energy at 298.15 K (Hartree): -456.36221
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -1752.4657196061
Atomization energy at 298.15 K (kcal/mol): -1762.633875442
Atomization enthalpy at 298.15 K (kcal/mol): -1773.30278346
Atomization free energy at 298.15 K (kcal/mol): -1624.9326729731