Molecule SMILES: CN(C)C(=N)C=O
Rotational constants A, B, C (GHz): 4.81982, 1.94966, 1.44909
Dipole moment mu (Debye): 3.5222
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 826.9346
Zero-point vibrational energy (Hartree): 0.123837
Internal energy at 0 K (Hartree): -341.835805
Internal energy at 298.15 K (Hartree): -341.827772
Enthalpy at 298.15 K (Hartree): -341.826828
Free energy at 298.15 K (Hartree): -341.868118
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1389.450508088
Atomization energy at 298.15 K (kcal/mol): -1397.740529487
Atomization enthalpy at 298.15 K (kcal/mol): -1406.038708503
Atomization free energy at 298.15 K (kcal/mol): -1291.481292972