Molecule SMILES: C#CCc1ncon1
Rotational constants A, B, C (GHz): 5.97147, 1.32268, 1.20665
Dipole moment mu (Debye): 1.0164
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 951.8307
Zero-point vibrational energy (Hartree): 0.083762
Internal energy at 0 K (Hartree): -377.485036
Internal energy at 298.15 K (Hartree): -377.47821
Enthalpy at 298.15 K (Hartree): -377.477266
Free energy at 298.15 K (Hartree): -377.516876
Heat capacity at 298.15 K (cal/mol K): 24.188
Atomization energy at 0 K (kcal/mol): -1266.176992547
Atomization energy at 298.15 K (kcal/mol): -1272.559386586
Atomization enthalpy at 298.15 K (kcal/mol): -1279.077950078
Atomization free energy at 298.15 K (kcal/mol): -1185.5257708131