Molecule SMILES: N=C1OC=C(C=C1)C#N
Rotational constants A, B, C (GHz): 5.57918, 1.04198, 0.878
Dipole moment mu (Debye): 1.7665
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1205.4241
Zero-point vibrational energy (Hartree): 0.091048
Internal energy at 0 K (Hartree): -415.654017
Internal energy at 298.15 K (Hartree): -415.646864
Enthalpy at 298.15 K (Hartree): -415.64592
Free energy at 298.15 K (Hartree): -415.685921
Heat capacity at 298.15 K (cal/mol K): 26.693
Atomization energy at 0 K (kcal/mol): -1468.3660399281
Atomization energy at 298.15 K (kcal/mol): -1475.432418777
Atomization enthalpy at 298.15 K (kcal/mol): -1482.543350765
Atomization free energy at 298.15 K (kcal/mol): -1378.627860365