Molecule SMILES: CC1OC(C)=NC1C#N
Rotational constants A, B, C (GHz): 2.70302, 1.36036, 1.03317
Dipole moment mu (Debye): 4.3096
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1176.902
Zero-point vibrational energy (Hartree): 0.135619
Internal energy at 0 K (Hartree): -418.051135
Internal energy at 298.15 K (Hartree): -418.042236
Enthalpy at 298.15 K (Hartree): -418.041292
Free energy at 298.15 K (Hartree): -418.085481
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1716.875919162
Atomization energy at 298.15 K (kcal/mol): -1726.400878273
Atomization enthalpy at 298.15 K (kcal/mol): -1735.883794281
Atomization free energy at 298.15 K (kcal/mol): -1601.928193033