Molecule SMILES: NC1C2OC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.61462, 1.76348, 1.28758
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 969.2372
Zero-point vibrational energy (Hartree): 0.113401
Internal energy at 0 K (Hartree): -416.761676
Internal energy at 298.15 K (Hartree): -416.75436
Enthalpy at 298.15 K (Hartree): -416.753415
Free energy at 298.15 K (Hartree): -416.793198
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1535.5804114451
Atomization energy at 298.15 K (kcal/mol): -1544.321611815
Atomization enthalpy at 298.15 K (kcal/mol): -1552.617908304
Atomization free energy at 298.15 K (kcal/mol): -1432.231561672