Molecule SMILES: COc1c(cno1)C#C
Rotational constants A, B, C (GHz): 2.45537, 1.52114, 0.9449
Dipole moment mu (Debye): 2.147
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1169.7613
Zero-point vibrational energy (Hartree): 0.099543
Internal energy at 0 K (Hartree): -436.64038
Internal energy at 298.15 K (Hartree): -436.632077
Enthalpy at 298.15 K (Hartree): -436.631132
Free energy at 298.15 K (Hartree): -436.673696
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1471.737018276
Atomization energy at 298.15 K (kcal/mol): -1478.9703145191
Atomization enthalpy at 298.15 K (kcal/mol): -1486.673615003
Atomization free energy at 298.15 K (kcal/mol): -1376.251483782