Molecule SMILES: CCc1c(onn1)C#C
Rotational constants A, B, C (GHz): 2.13199, 1.57292, 0.95646
Dipole moment mu (Debye): 3.8809
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1194.8771
Zero-point vibrational energy (Hartree): 0.110959
Internal energy at 0 K (Hartree): -416.762858
Internal energy at 298.15 K (Hartree): -416.754422
Enthalpy at 298.15 K (Hartree): -416.753478
Free energy at 298.15 K (Hartree): -416.796679
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1536.322127083
Atomization energy at 298.15 K (kcal/mol): -1544.360517373
Atomization enthalpy at 298.15 K (kcal/mol): -1552.657441371
Atomization free energy at 298.15 K (kcal/mol): -1434.415920501