Molecule SMILES: O=C1C=CC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.05217, 1.21477, 1.09483
Dipole moment mu (Debye): 3.3676
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1081.4947
Zero-point vibrational energy (Hartree): 0.100615
Internal energy at 0 K (Hartree): -399.506814
Internal energy at 298.15 K (Hartree): -399.499388
Enthalpy at 298.15 K (Hartree): -399.498444
Free energy at 298.15 K (Hartree): -399.538652
Heat capacity at 298.15 K (cal/mol K): 28.695
Atomization energy at 0 K (kcal/mol): -1524.5990039451
Atomization energy at 298.15 K (kcal/mol): -1532.3832530901
Atomization enthalpy at 298.15 K (kcal/mol): -1540.087181083
Atomization free energy at 298.15 K (kcal/mol): -1428.442034821