Molecule SMILES: COc1nc(on1)C#C
Rotational constants A, B, C (GHz): 7.29572, 0.92661, 0.82649
Dipole moment mu (Debye): 0.3094
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1307.9717
Zero-point vibrational energy (Hartree): 0.088284
Internal energy at 0 K (Hartree): -452.702078
Internal energy at 298.15 K (Hartree): -452.694137
Enthalpy at 298.15 K (Hartree): -452.693193
Free energy at 298.15 K (Hartree): -452.734877
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1361.848897214
Atomization energy at 298.15 K (kcal/mol): -1368.420171462
Atomization enthalpy at 298.15 K (kcal/mol): -1375.53110345
Atomization free energy at 298.15 K (kcal/mol): -1272.4163145341