Molecule SMILES: OC1(C#C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.55734, 1.54372, 1.36544
Dipole moment mu (Debye): 2.8052
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 983.4819
Zero-point vibrational energy (Hartree): 0.098417
Internal energy at 0 K (Hartree): -436.613243
Internal energy at 298.15 K (Hartree): -436.604962
Enthalpy at 298.15 K (Hartree): -436.604018
Free energy at 298.15 K (Hartree): -436.645995
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1454.7083065431
Atomization energy at 298.15 K (kcal/mol): -1461.955407984
Atomization enthalpy at 298.15 K (kcal/mol): -1469.659335977
Atomization free energy at 298.15 K (kcal/mol): -1358.8688569731