Molecule SMILES: CN=C(CO)NCC#N
Rotational constants A, B, C (GHz): 2.46634, 0.91078, 0.68267
Dipole moment mu (Debye): 3.8667
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1598.5097
Zero-point vibrational energy (Hartree): 0.145976
Internal energy at 0 K (Hartree): -435.268452
Internal energy at 298.15 K (Hartree): -435.257967
Enthalpy at 298.15 K (Hartree): -435.257023
Free energy at 298.15 K (Hartree): -435.30573
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1704.297501257
Atomization energy at 298.15 K (kcal/mol): -1713.715156329
Atomization enthalpy at 298.15 K (kcal/mol): -1723.791068342
Atomization free energy at 298.15 K (kcal/mol): -1584.196043711