Molecule SMILES: C1C(=C(C(=O)O1)C#N)N
Rotational constants A, B, C (GHz): 2.1674, 1.81796, 0.9949
Dipole moment mu (Debye): 8.4666
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1082.735
Zero-point vibrational energy (Hartree): 0.090161
Internal energy at 0 K (Hartree): -452.81848
Internal energy at 298.15 K (Hartree): -452.810401
Enthalpy at 298.15 K (Hartree): -452.809457
Free energy at 298.15 K (Hartree): -452.851367
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1434.892199832
Atomization energy at 298.15 K (kcal/mol): -1441.376877838
Atomization enthalpy at 298.15 K (kcal/mol): -1448.487809826
Atomization free energy at 298.15 K (kcal/mol): -1345.514837944