Molecule SMILES: OC1C2C3C1C(C#C)N23
Rotational constants A, B, C (GHz): 3.08304, 1.4857, 1.21412
Dipole moment mu (Debye): 2.368
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1025.0873
Zero-point vibrational energy (Hartree): 0.123726
Internal energy at 0 K (Hartree): -400.629779
Internal energy at 298.15 K (Hartree): -400.622232
Enthalpy at 298.15 K (Hartree): -400.621288
Free energy at 298.15 K (Hartree): -400.661585
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1601.4180282161
Atomization energy at 298.15 K (kcal/mol): -1610.9034542601
Atomization enthalpy at 298.15 K (kcal/mol): -1619.793374263
Atomization free energy at 298.15 K (kcal/mol): -1491.870017032