Molecule SMILES: NC1(C#N)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.68242, 1.87245, 1.37956
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 922.0771
Zero-point vibrational energy (Hartree): 0.113326
Internal energy at 0 K (Hartree): -416.757501
Internal energy at 298.15 K (Hartree): -416.750247
Enthalpy at 298.15 K (Hartree): -416.749303
Free energy at 298.15 K (Hartree): -416.788831
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1532.96056137
Atomization energy at 298.15 K (kcal/mol): -1541.740667298
Atomization enthalpy at 298.15 K (kcal/mol): -1550.037591296
Atomization free energy at 298.15 K (kcal/mol): -1429.491229869