Molecule SMILES: CC1CN=C(C)N1C=O
Rotational constants A, B, C (GHz): 2.28658, 1.61369, 1.05203
Dipole moment mu (Debye): 2.9866
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1169.222
Zero-point vibrational energy (Hartree): 0.159416
Internal energy at 0 K (Hartree): -419.263491
Internal energy at 298.15 K (Hartree): -419.254467
Enthalpy at 298.15 K (Hartree): -419.253523
Free energy at 298.15 K (Hartree): -419.29738
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1849.788600452
Atomization energy at 298.15 K (kcal/mol): -1861.012226426
Atomization enthalpy at 298.15 K (kcal/mol): -1871.681134444
Atomization free energy at 298.15 K (kcal/mol): -1721.183140938