Molecule SMILES: OC1C(NC1C#C)C#C
Rotational constants A, B, C (GHz): 3.78335, 1.04202, 0.90373
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1266.4869
Zero-point vibrational energy (Hartree): 0.12167
Internal energy at 0 K (Hartree): -400.644409
Internal energy at 298.15 K (Hartree): -400.635155
Enthalpy at 298.15 K (Hartree): -400.634211
Free energy at 298.15 K (Hartree): -400.678983
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1610.598484886
Atomization energy at 298.15 K (kcal/mol): -1619.0127530671
Atomization enthalpy at 298.15 K (kcal/mol): -1627.90267307
Atomization free energy at 298.15 K (kcal/mol): -1502.7874186141