Molecule SMILES: OC1(C=CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.9937, 1.42997, 1.34321
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1010.3554
Zero-point vibrational energy (Hartree): 0.124038
Internal energy at 0 K (Hartree): -400.681389
Internal energy at 298.15 K (Hartree): -400.673658
Enthalpy at 298.15 K (Hartree): -400.672714
Free energy at 298.15 K (Hartree): -400.713268
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1633.8037677061
Atomization energy at 298.15 K (kcal/mol): -1643.1737320941
Atomization enthalpy at 298.15 K (kcal/mol): -1652.063652097
Atomization free energy at 298.15 K (kcal/mol): -1524.301564679