Molecule SMILES: CC1C2NC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.68212, 1.27322, 1.06766
Dipole moment mu (Debye): 2.8519
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1128.5633
Zero-point vibrational energy (Hartree): 0.135655
Internal energy at 0 K (Hartree): -417.943753
Internal energy at 298.15 K (Hartree): -417.935464
Enthalpy at 298.15 K (Hartree): -417.93452
Free energy at 298.15 K (Hartree): -417.976197
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1649.4927477241
Atomization energy at 298.15 K (kcal/mol): -1659.4004873251
Atomization enthalpy at 298.15 K (kcal/mol): -1668.883403333
Atomization free energy at 298.15 K (kcal/mol): -1533.351499477