Molecule SMILES: O=CC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.27608, 1.667, 1.20486
Dipole moment mu (Debye): 3.8576
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1050.4406
Zero-point vibrational energy (Hartree): 0.122208
Internal energy at 0 K (Hartree): -400.667501
Internal energy at 298.15 K (Hartree): -400.659104
Enthalpy at 298.15 K (Hartree): -400.658159
Free energy at 298.15 K (Hartree): -400.700729
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1625.0889227141
Atomization energy at 298.15 K (kcal/mol): -1634.0409661081
Atomization enthalpy at 298.15 K (kcal/mol): -1642.930258602
Atomization free energy at 298.15 K (kcal/mol): -1516.4332293281