Molecule SMILES: CC1CN(C)C(=N)C1=O
Rotational constants A, B, C (GHz): 2.45826, 1.53035, 0.98551
Dipole moment mu (Debye): 4.1478
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1211.2373
Zero-point vibrational energy (Hartree): 0.159539
Internal energy at 0 K (Hartree): -419.249891
Internal energy at 298.15 K (Hartree): -419.240584
Enthalpy at 298.15 K (Hartree): -419.23964
Free energy at 298.15 K (Hartree): -419.284229
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1841.254478052
Atomization energy at 298.15 K (kcal/mol): -1852.3005189791
Atomization enthalpy at 298.15 K (kcal/mol): -1862.969426997
Atomization free energy at 298.15 K (kcal/mol): -1712.930770079