Molecule SMILES: CC1CN=C(N1)C(N)=O
Rotational constants A, B, C (GHz): 3.39684, 1.14244, 0.9423
Dipole moment mu (Debye): 1.7725
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1264.2782
Zero-point vibrational energy (Hartree): 0.149067
Internal energy at 0 K (Hartree): -435.326654
Internal energy at 298.15 K (Hartree): -435.31776
Enthalpy at 298.15 K (Hartree): -435.316816
Free energy at 298.15 K (Hartree): -435.360449
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1740.819780075
Atomization energy at 298.15 K (kcal/mol): -1751.2358019661
Atomization enthalpy at 298.15 K (kcal/mol): -1761.311713979
Atomization free energy at 298.15 K (kcal/mol): -1618.532708682