Molecule SMILES: C#Cc1conc1O
Rotational constants A, B, C (GHz): 3.80581, 1.90493, 1.2695
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 857.4655
Zero-point vibrational energy (Hartree): 0.071814
Internal energy at 0 K (Hartree): -397.361082
Internal energy at 298.15 K (Hartree): -397.354475
Enthalpy at 298.15 K (Hartree): -397.353531
Free energy at 298.15 K (Hartree): -397.391829
Heat capacity at 298.15 K (cal/mol K): 24.734
Atomization energy at 0 K (kcal/mol): -1200.665680456
Atomization energy at 298.15 K (kcal/mol): -1206.296946222
Atomization enthalpy at 298.15 K (kcal/mol): -1212.222513709
Atomization free energy at 298.15 K (kcal/mol): -1126.066155518