Molecule SMILES: CCN(C)C(=N)C=O
Rotational constants A, B, C (GHz): 3.73989, 1.34397, 1.07552
Dipole moment mu (Debye): 3.5651
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1119.191
Zero-point vibrational energy (Hartree): 0.15236
Internal energy at 0 K (Hartree): -381.125603
Internal energy at 298.15 K (Hartree): -381.116264
Enthalpy at 298.15 K (Hartree): -381.115319
Free energy at 298.15 K (Hartree): -381.160042
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1667.110690408
Atomization energy at 298.15 K (kcal/mol): -1677.247470794
Atomization enthalpy at 298.15 K (kcal/mol): -1687.323382807
Atomization free energy at 298.15 K (kcal/mol): -1547.977479249