Molecule SMILES: OC1C=CC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.20282, 1.20515, 1.05415
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1120.8598
Zero-point vibrational energy (Hartree): 0.124345
Internal energy at 0 K (Hartree): -400.687535
Internal energy at 298.15 K (Hartree): -400.67972
Enthalpy at 298.15 K (Hartree): -400.678776
Free energy at 298.15 K (Hartree): -400.719611
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1637.6604380201
Atomization energy at 298.15 K (kcal/mol): -1646.977691652
Atomization enthalpy at 298.15 K (kcal/mol): -1655.867611655
Atomization free energy at 298.15 K (kcal/mol): -1528.2818542661