Molecule SMILES: CC#Cc1cnno1
Rotational constants A, B, C (GHz): 9.6756, 1.01055, 0.92025
Dipole moment mu (Debye): 4.9998
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1187.4353
Zero-point vibrational energy (Hartree): 0.082929
Internal energy at 0 K (Hartree): -377.479547
Internal energy at 298.15 K (Hartree): -377.472201
Enthalpy at 298.15 K (Hartree): -377.471257
Free energy at 298.15 K (Hartree): -377.512823
Heat capacity at 298.15 K (cal/mol K): 24.771
Atomization energy at 0 K (kcal/mol): -1262.7325956461
Atomization energy at 298.15 K (kcal/mol): -1268.788685005
Atomization enthalpy at 298.15 K (kcal/mol): -1275.307248497
Atomization free energy at 298.15 K (kcal/mol): -1182.9824768361