Molecule SMILES: COc1nc(no1)C#C
Rotational constants A, B, C (GHz): 7.23078, 0.93317, 0.83088
Dipole moment mu (Debye): 2.0564
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1301.4757
Zero-point vibrational energy (Hartree): 0.088106
Internal energy at 0 K (Hartree): -452.702158
Internal energy at 298.15 K (Hartree): -452.694114
Enthalpy at 298.15 K (Hartree): -452.69317
Free energy at 298.15 K (Hartree): -452.73516
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1361.899097934
Atomization energy at 298.15 K (kcal/mol): -1368.4057387551
Atomization enthalpy at 298.15 K (kcal/mol): -1375.5166707431
Atomization free energy at 298.15 K (kcal/mol): -1272.593899581