Molecule SMILES: CC1OC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.66576, 2.15869, 1.34217
Dipole moment mu (Debye): 4.2611
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 893.1858
Zero-point vibrational energy (Hartree): 0.107047
Internal energy at 0 K (Hartree): -378.735739
Internal energy at 298.15 K (Hartree): -378.728212
Enthalpy at 298.15 K (Hartree): -378.727268
Free energy at 298.15 K (Hartree): -378.767856
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1423.1527614601
Atomization energy at 298.15 K (kcal/mol): -1430.872377178
Atomization enthalpy at 298.15 K (kcal/mol): -1438.57693268
Atomization free energy at 298.15 K (kcal/mol): -1329.304397947