Molecule SMILES: O=C1NCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.87316, 1.24322, 1.11353
Dipole moment mu (Debye): 4.6014
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1080.5462
Zero-point vibrational energy (Hartree): 0.112981
Internal energy at 0 K (Hartree): -416.786979
Internal energy at 298.15 K (Hartree): -416.779219
Enthalpy at 298.15 K (Hartree): -416.778275
Free energy at 298.15 K (Hartree): -416.819249
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1551.458271672
Atomization energy at 298.15 K (kcal/mol): -1559.920858046
Atomization enthalpy at 298.15 K (kcal/mol): -1568.217782044
Atomization free energy at 298.15 K (kcal/mol): -1448.5787986311