Molecule SMILES: CC(CO)N1C=NN=C1
Rotational constants A, B, C (GHz): 3.88427, 0.95197, 0.91162
Dipole moment mu (Debye): 5.871
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1318.9163
Zero-point vibrational energy (Hartree): 0.1482
Internal energy at 0 K (Hartree): -435.273876
Internal energy at 298.15 K (Hartree): -435.264917
Enthalpy at 298.15 K (Hartree): -435.263973
Free energy at 298.15 K (Hartree): -435.308543
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1707.701110073
Atomization energy at 298.15 K (kcal/mol): -1718.076343879
Atomization enthalpy at 298.15 K (kcal/mol): -1728.152255892
Atomization free energy at 298.15 K (kcal/mol): -1585.961226528