Molecule SMILES: CN(C)CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.33167, 0.86957, 0.80278
Dipole moment mu (Debye): 5.0156
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1507.8024
Zero-point vibrational energy (Hartree): 0.170609
Internal energy at 0 K (Hartree): -436.486351
Internal energy at 298.15 K (Hartree): -436.476403
Enthalpy at 298.15 K (Hartree): -436.475459
Free energy at 298.15 K (Hartree): -436.521629
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -1840.688464934
Atomization energy at 298.15 K (kcal/mol): -1852.220197827
Atomization enthalpy at 298.15 K (kcal/mol): -1863.48210185
Atomization free energy at 298.15 K (kcal/mol): -1705.9610276161