Molecule SMILES: OC1CC(OC1=N)C#N
Rotational constants A, B, C (GHz): 3.01834, 1.25268, 1.03811
Dipole moment mu (Debye): 2.7072
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1129.652
Zero-point vibrational energy (Hartree): 0.113285
Internal energy at 0 K (Hartree): -453.968406
Internal energy at 298.15 K (Hartree): -453.960385
Enthalpy at 298.15 K (Hartree): -453.95944
Free energy at 298.15 K (Hartree): -454.001432
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1528.6294942521
Atomization energy at 298.15 K (kcal/mol): -1536.927673268
Atomization enthalpy at 298.15 K (kcal/mol): -1545.223969757
Atomization free energy at 298.15 K (kcal/mol): -1425.9683943431