Molecule SMILES: C#CCc1nnon1
Rotational constants A, B, C (GHz): 5.97085, 1.32906, 1.2141
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 933.882
Zero-point vibrational energy (Hartree): 0.07066
Internal energy at 0 K (Hartree): -393.487631
Internal energy at 298.15 K (Hartree): -393.480808
Enthalpy at 298.15 K (Hartree): -393.479863
Free energy at 298.15 K (Hartree): -393.519619
Heat capacity at 298.15 K (cal/mol K): 23.834
Atomization energy at 0 K (kcal/mol): -1119.2012070581
Atomization energy at 298.15 K (kcal/mol): -1124.6963033711
Atomization enthalpy at 298.15 K (kcal/mol): -1130.6212433491
Atomization free energy at 298.15 K (kcal/mol): -1045.020230623