Molecule SMILES: OC1CC(=N)OC1C#N
Rotational constants A, B, C (GHz): 3.02396, 1.33259, 1.06798
Dipole moment mu (Debye): 3.3941
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1099.0613
Zero-point vibrational energy (Hartree): 0.113011
Internal energy at 0 K (Hartree): -453.96791
Internal energy at 298.15 K (Hartree): -453.959887
Enthalpy at 298.15 K (Hartree): -453.958943
Free energy at 298.15 K (Hartree): -454.000849
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1528.3182497881
Atomization energy at 298.15 K (kcal/mol): -1536.615173786
Atomization enthalpy at 298.15 K (kcal/mol): -1544.912097784
Atomization free energy at 298.15 K (kcal/mol): -1425.6025565961