Molecule SMILES: CCc1c(nco1)C#C
Rotational constants A, B, C (GHz): 2.13936, 1.57353, 0.9562
Dipole moment mu (Debye): 2.3083
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1209.2811
Zero-point vibrational energy (Hartree): 0.123791
Internal energy at 0 K (Hartree): -400.759204
Internal energy at 298.15 K (Hartree): -400.75071
Enthalpy at 298.15 K (Hartree): -400.749766
Free energy at 298.15 K (Hartree): -400.792845
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1682.633380541
Atomization energy at 298.15 K (kcal/mol): -1691.5245555621
Atomization enthalpy at 298.15 K (kcal/mol): -1700.414475565
Atomization free energy at 298.15 K (kcal/mol): -1574.236848372