Molecule SMILES: CC#Cc1cocc1N
Rotational constants A, B, C (GHz): 3.56521, 0.96742, 0.76524
Dipole moment mu (Debye): 1.9721
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1449.6115
Zero-point vibrational energy (Hartree): 0.124236
Internal energy at 0 K (Hartree): -400.752834
Internal energy at 298.15 K (Hartree): -400.743791
Enthalpy at 298.15 K (Hartree): -400.742847
Free energy at 298.15 K (Hartree): -400.787754
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1678.6361482111
Atomization energy at 298.15 K (kcal/mol): -1687.1828207911
Atomization enthalpy at 298.15 K (kcal/mol): -1696.072740794
Atomization free energy at 298.15 K (kcal/mol): -1571.0422000531