Molecule SMILES: CC1OC=NC1CC#N
Rotational constants A, B, C (GHz): 3.22824, 1.12531, 0.89036
Dipole moment mu (Debye): 5.329
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1265.7417
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -418.039559
Internal energy at 298.15 K (Hartree): -418.03101
Enthalpy at 298.15 K (Hartree): -418.030065
Free energy at 298.15 K (Hartree): -418.074048
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1709.611874978
Atomization energy at 298.15 K (kcal/mol): -1719.3564622391
Atomization enthalpy at 298.15 K (kcal/mol): -1728.838750738
Atomization free energy at 298.15 K (kcal/mol): -1594.753882636