Molecule SMILES: O=C1C2C3C1C(C#C)N23
Rotational constants A, B, C (GHz): 2.71502, 1.79716, 1.3419
Dipole moment mu (Debye): 2.2037
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 934.3262
Zero-point vibrational energy (Hartree): 0.100151
Internal energy at 0 K (Hartree): -399.453281
Internal energy at 298.15 K (Hartree): -399.446232
Enthalpy at 298.15 K (Hartree): -399.445288
Free energy at 298.15 K (Hartree): -399.484849
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1491.0065646481
Atomization energy at 298.15 K (kcal/mol): -1499.027384686
Atomization enthalpy at 298.15 K (kcal/mol): -1506.731312679
Atomization free energy at 298.15 K (kcal/mol): -1394.680168094