Molecule SMILES: C1CN=C(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.20831, 1.30744, 0.95892
Dipole moment mu (Debye): 4.6751
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.3045
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1128.8255
Zero-point vibrational energy (Hartree): 0.089857
Internal energy at 0 K (Hartree): -452.794892
Internal energy at 298.15 K (Hartree): -452.78745
Enthalpy at 298.15 K (Hartree): -452.786506
Free energy at 298.15 K (Hartree): -452.827322
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1420.0905175401
Atomization energy at 298.15 K (kcal/mol): -1426.974918779
Atomization enthalpy at 298.15 K (kcal/mol): -1434.085850767
Atomization free energy at 298.15 K (kcal/mol): -1330.426384039