Molecule SMILES: OC1(C=CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.36495, 1.62876, 1.38299
Dipole moment mu (Debye): 5.8185
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 959.4286
Zero-point vibrational energy (Hartree): 0.08858
Internal energy at 0 K (Hartree): -452.778005
Internal energy at 298.15 K (Hartree): -452.769823
Enthalpy at 298.15 K (Hartree): -452.768879
Free energy at 298.15 K (Hartree): -452.810874
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1409.4937730571
Atomization energy at 298.15 K (kcal/mol): -1415.913817636
Atomization enthalpy at 298.15 K (kcal/mol): -1423.0247496241
Atomization free energy at 298.15 K (kcal/mol): -1320.1051160071