Molecule SMILES: CCc1ncc(o1)C#C
Rotational constants A, B, C (GHz): 3.92723, 1.01452, 0.84567
Dipole moment mu (Debye): 1.161
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1352.7952
Zero-point vibrational energy (Hartree): 0.123698
Internal energy at 0 K (Hartree): -400.762476
Internal energy at 298.15 K (Hartree): -400.753926
Enthalpy at 298.15 K (Hartree): -400.752982
Free energy at 298.15 K (Hartree): -400.796472
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1684.686589989
Atomization energy at 298.15 K (kcal/mol): -1693.542624506
Atomization enthalpy at 298.15 K (kcal/mol): -1702.432544509
Atomization free energy at 298.15 K (kcal/mol): -1576.512823515