Molecule SMILES: CC1COC(=NC1)C#N
Rotational constants A, B, C (GHz): 4.87975, 0.99451, 0.85467
Dipole moment mu (Debye): 5.9843
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1320.0559
Zero-point vibrational energy (Hartree): 0.136992
Internal energy at 0 K (Hartree): -418.035197
Internal energy at 298.15 K (Hartree): -418.026827
Enthalpy at 298.15 K (Hartree): -418.025883
Free energy at 298.15 K (Hartree): -418.068307
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1706.87468072
Atomization energy at 298.15 K (kcal/mol): -1716.731592092
Atomization enthalpy at 298.15 K (kcal/mol): -1726.2145081
Atomization free energy at 298.15 K (kcal/mol): -1591.151353467