Molecule SMILES: CC1C=CC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.10649, 1.18373, 1.0392
Dipole moment mu (Debye): 1.2253
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1184.2729
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -364.762861
Internal energy at 298.15 K (Hartree): -364.754609
Enthalpy at 298.15 K (Hartree): -364.753665
Free energy at 298.15 K (Hartree): -364.795266
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1821.261413803
Atomization energy at 298.15 K (kcal/mol): -1832.0821789991
Atomization enthalpy at 298.15 K (kcal/mol): -1842.158091012
Atomization free energy at 298.15 K (kcal/mol): -1698.9743424101