Molecule SMILES: CC(N=C(N)CO)C#C
Rotational constants A, B, C (GHz): 2.43829, 0.98085, 0.81148
Dipole moment mu (Debye): 4.3126
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1474.8325
Zero-point vibrational energy (Hartree): 0.156065
Internal energy at 0 K (Hartree): -419.172818
Internal energy at 298.15 K (Hartree): -419.162159
Enthalpy at 298.15 K (Hartree): -419.161215
Free energy at 298.15 K (Hartree): -419.209036
Heat capacity at 298.15 K (cal/mol K): 38.593
Atomization energy at 0 K (kcal/mol): -1792.890476895
Atomization energy at 298.15 K (kcal/mol): -1803.088125654
Atomization enthalpy at 298.15 K (kcal/mol): -1813.757033672
Atomization free energy at 298.15 K (kcal/mol): -1665.746485842