Molecule SMILES: CC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 3.49875, 1.77348, 1.62943
Dipole moment mu (Debye): 4.0326
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 832.6168
Zero-point vibrational energy (Hartree): 0.107832
Internal energy at 0 K (Hartree): -378.74694
Internal energy at 298.15 K (Hartree): -378.739637
Enthalpy at 298.15 K (Hartree): -378.738693
Free energy at 298.15 K (Hartree): -378.778868
Heat capacity at 298.15 K (cal/mol K): 26.164
Atomization energy at 0 K (kcal/mol): -1430.1814897691
Atomization energy at 298.15 K (kcal/mol): -1438.041667503
Atomization enthalpy at 298.15 K (kcal/mol): -1445.746223005
Atomization free energy at 298.15 K (kcal/mol): -1336.214527055