Molecule SMILES: CC1=CNC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.00891, 1.83448, 1.03577
Dipole moment mu (Debye): 3.5865
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1131.0457
Zero-point vibrational energy (Hartree): 0.122988
Internal energy at 0 K (Hartree): -400.761794
Internal energy at 298.15 K (Hartree): -400.753029
Enthalpy at 298.15 K (Hartree): -400.752084
Free energy at 298.15 K (Hartree): -400.795278
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1684.258628851
Atomization energy at 298.15 K (kcal/mol): -1692.9797489331
Atomization enthalpy at 298.15 K (kcal/mol): -1701.869041427
Atomization free energy at 298.15 K (kcal/mol): -1575.763577769