Molecule SMILES: OC1C2C3C(C#C)C1N23
Rotational constants A, B, C (GHz): 2.80322, 1.74245, 1.31446
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 962.8583
Zero-point vibrational energy (Hartree): 0.124738
Internal energy at 0 K (Hartree): -400.649489
Internal energy at 298.15 K (Hartree): -400.642184
Enthalpy at 298.15 K (Hartree): -400.64124
Free energy at 298.15 K (Hartree): -400.680995
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1613.7862306061
Atomization energy at 298.15 K (kcal/mol): -1623.4235138281
Atomization enthalpy at 298.15 K (kcal/mol): -1632.313433831
Atomization free energy at 298.15 K (kcal/mol): -1504.049966722