Molecule SMILES: CCc1cnoc1C#C
Rotational constants A, B, C (GHz): 1.99412, 1.62842, 0.9504
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1216.2458
Zero-point vibrational energy (Hartree): 0.123316
Internal energy at 0 K (Hartree): -400.719424
Internal energy at 298.15 K (Hartree): -400.710862
Enthalpy at 298.15 K (Hartree): -400.709917
Free energy at 298.15 K (Hartree): -400.753641
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1657.6710725211
Atomization energy at 298.15 K (kcal/mol): -1666.5195769301
Atomization enthalpy at 298.15 K (kcal/mol): -1675.408869424
Atomization free energy at 298.15 K (kcal/mol): -1549.6359855361