Molecule SMILES: COc1cn[nH]c1C#C
Rotational constants A, B, C (GHz): 2.33624, 1.53799, 0.93296
Dipole moment mu (Debye): 0.8068
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1194.236
Zero-point vibrational energy (Hartree): 0.112782
Internal energy at 0 K (Hartree): -416.780813
Internal energy at 298.15 K (Hartree): -416.772429
Enthalpy at 298.15 K (Hartree): -416.771485
Free energy at 298.15 K (Hartree): -416.814046
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1547.589051178
Atomization energy at 298.15 K (kcal/mol): -1555.660071936
Atomization enthalpy at 298.15 K (kcal/mol): -1563.956995934
Atomization free energy at 298.15 K (kcal/mol): -1445.313869304