Molecule SMILES: CC#Cc1coc(n1)N
Rotational constants A, B, C (GHz): 6.47162, 0.75093, 0.67611
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1616.1631
Zero-point vibrational energy (Hartree): 0.112692
Internal energy at 0 K (Hartree): -416.824541
Internal energy at 298.15 K (Hartree): -416.815716
Enthalpy at 298.15 K (Hartree): -416.814772
Free energy at 298.15 K (Hartree): -416.85989
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1575.0287647301
Atomization energy at 298.15 K (kcal/mol): -1582.8230540191
Atomization enthalpy at 298.15 K (kcal/mol): -1591.119978017
Atomization free energy at 298.15 K (kcal/mol): -1474.0813919001