Molecule SMILES: CC1OC1(CN)C#N
Rotational constants A, B, C (GHz): 2.61594, 1.79783, 1.26805
Dipole moment mu (Debye): 5.2431
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 993.4761
Zero-point vibrational energy (Hartree): 0.129325
Internal energy at 0 K (Hartree): -379.905245
Internal energy at 298.15 K (Hartree): -379.896476
Enthalpy at 298.15 K (Hartree): -379.895532
Free energy at 298.15 K (Hartree): -379.938607
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1529.1766821
Atomization energy at 298.15 K (kcal/mol): -1537.894037128
Atomization enthalpy at 298.15 K (kcal/mol): -1546.78458464
Atomization free energy at 298.15 K (kcal/mol): -1422.73860552