Molecule SMILES: Cc1c(non1)CC#C
Rotational constants A, B, C (GHz): 2.98181, 1.26567, 0.98593
Dipole moment mu (Debye): 3.7473
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1170.4106
Zero-point vibrational energy (Hartree): 0.110773
Internal energy at 0 K (Hartree): -416.744153
Internal energy at 298.15 K (Hartree): -416.73563
Enthalpy at 298.15 K (Hartree): -416.734685
Free energy at 298.15 K (Hartree): -416.777991
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1524.584571238
Atomization energy at 298.15 K (kcal/mol): -1532.568368245
Atomization enthalpy at 298.15 K (kcal/mol): -1540.864664734
Atomization free energy at 298.15 K (kcal/mol): -1422.689032309