Molecule SMILES: O=C1C=CC2NC12C#C
Rotational constants A, B, C (GHz): 2.73258, 1.70055, 1.21049
Dipole moment mu (Debye): 3.7893
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 993.0266
Zero-point vibrational energy (Hartree): 0.100641
Internal energy at 0 K (Hartree): -399.506728
Internal energy at 298.15 K (Hartree): -399.499277
Enthalpy at 298.15 K (Hartree): -399.498333
Free energy at 298.15 K (Hartree): -399.538561
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1524.5450381711
Atomization energy at 298.15 K (kcal/mol): -1532.313599591
Atomization enthalpy at 298.15 K (kcal/mol): -1540.017527584
Atomization free energy at 298.15 K (kcal/mol): -1428.384931502