Molecule SMILES: COc1c(nco1)C#C
Rotational constants A, B, C (GHz): 2.52064, 1.51987, 0.95391
Dipole moment mu (Debye): 3.6748
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1161.7758
Zero-point vibrational energy (Hartree): 0.099656
Internal energy at 0 K (Hartree): -436.669901
Internal energy at 298.15 K (Hartree): -436.661524
Enthalpy at 298.15 K (Hartree): -436.66058
Free energy at 298.15 K (Hartree): -436.70385
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1490.261711465
Atomization energy at 298.15 K (kcal/mol): -1497.4485720421
Atomization enthalpy at 298.15 K (kcal/mol): -1505.152500035
Atomization free energy at 298.15 K (kcal/mol): -1395.173390168