Molecule SMILES: O=C1C=CN2CC12C#N
Rotational constants A, B, C (GHz): 2.66337, 1.78283, 1.24634
Dipole moment mu (Debye): 5.9076
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 954.2322
Zero-point vibrational energy (Hartree): 0.090093
Internal energy at 0 K (Hartree): -415.61272
Internal energy at 298.15 K (Hartree): -415.605709
Enthalpy at 298.15 K (Hartree): -415.604764
Free energy at 298.15 K (Hartree): -415.644262
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1442.4518007551
Atomization energy at 298.15 K (kcal/mol): -1449.6072858821
Atomization enthalpy at 298.15 K (kcal/mol): -1456.717590361
Atomization free energy at 298.15 K (kcal/mol): -1352.4864629341