Molecule SMILES: CC(=O)N(C)C=NC
Rotational constants A, B, C (GHz): 3.98495, 1.22297, 0.95239
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1221.4162
Zero-point vibrational energy (Hartree): 0.152044
Internal energy at 0 K (Hartree): -381.15956
Internal energy at 298.15 K (Hartree): -381.150105
Enthalpy at 298.15 K (Hartree): -381.149161
Free energy at 298.15 K (Hartree): -381.193771
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1688.419013521
Atomization energy at 298.15 K (kcal/mol): -1698.483002863
Atomization enthalpy at 298.15 K (kcal/mol): -1708.559542385
Atomization free energy at 298.15 K (kcal/mol): -1569.14273031