Molecule SMILES: CN1CC=CNC1=O
Rotational constants A, B, C (GHz): 3.21401, 2.29572, 1.36184
Dipole moment mu (Debye): 3.0377
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 877.4043
Zero-point vibrational energy (Hartree): 0.132311
Internal energy at 0 K (Hartree): -379.975206
Internal energy at 298.15 K (Hartree): -379.967393
Enthalpy at 298.15 K (Hartree): -379.966449
Free energy at 298.15 K (Hartree): -380.008529
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1573.077839249
Atomization energy at 298.15 K (kcal/mol): -1582.395092881
Atomization enthalpy at 298.15 K (kcal/mol): -1591.285640393
Atomization free energy at 298.15 K (kcal/mol): -1466.615289818