Molecule SMILES: OC1COC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.31771, 1.72891, 1.13398
Dipole moment mu (Debye): 4.7982
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1040.4879
Zero-point vibrational energy (Hartree): 0.113451
Internal energy at 0 K (Hartree): -453.96851
Internal energy at 298.15 K (Hartree): -453.960491
Enthalpy at 298.15 K (Hartree): -453.959546
Free energy at 298.15 K (Hartree): -454.001413
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1528.694755188
Atomization energy at 298.15 K (kcal/mol): -1536.994189222
Atomization enthalpy at 298.15 K (kcal/mol): -1545.290485711
Atomization free energy at 298.15 K (kcal/mol): -1425.956471672