Molecule SMILES: c1nc(on1)C#CCO
Rotational constants A, B, C (GHz): 7.59991, 0.66239, 0.61161
Dipole moment mu (Debye): 3.4366
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1695.9461
Zero-point vibrational energy (Hartree): 0.088852
Internal energy at 0 K (Hartree): -452.699768
Internal energy at 298.15 K (Hartree): -452.691522
Enthalpy at 298.15 K (Hartree): -452.690578
Free energy at 298.15 K (Hartree): -452.734755
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1360.3993514241
Atomization energy at 298.15 K (kcal/mol): -1366.7792354271
Atomization enthalpy at 298.15 K (kcal/mol): -1373.8901674151
Atomization free energy at 298.15 K (kcal/mol): -1272.339758436