Molecule SMILES: O=CC12NC1CC2C#C
Rotational constants A, B, C (GHz): 2.22589, 1.52642, 1.12554
Dipole moment mu (Debye): 3.0749
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1109.8711
Zero-point vibrational energy (Hartree): 0.122704
Internal energy at 0 K (Hartree): -400.676385
Internal energy at 298.15 K (Hartree): -400.66812
Enthalpy at 298.15 K (Hartree): -400.667176
Free energy at 298.15 K (Hartree): -400.709433
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1630.66371267
Atomization energy at 298.15 K (kcal/mol): -1639.698587252
Atomization enthalpy at 298.15 K (kcal/mol): -1648.588507255
Atomization free energy at 298.15 K (kcal/mol): -1521.895067664