Molecule SMILES: Cc1c[nH]cc1CC#C
Rotational constants A, B, C (GHz): 2.86272, 1.21796, 0.96366
Dipole moment mu (Debye): 2.2215
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1247.7956
Zero-point vibrational energy (Hartree): 0.147151
Internal energy at 0 K (Hartree): -364.820562
Internal energy at 298.15 K (Hartree): -364.811432
Enthalpy at 298.15 K (Hartree): -364.810488
Free energy at 298.15 K (Hartree): -364.854697
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1857.469310612
Atomization energy at 298.15 K (kcal/mol): -1867.7391229061
Atomization enthalpy at 298.15 K (kcal/mol): -1877.815034919
Atomization free energy at 298.15 K (kcal/mol): -1736.267829789