Molecule SMILES: C#Cc1ccccn1
Rotational constants A, B, C (GHz): 5.88567, 1.5855, 1.24903
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 905.8986
Zero-point vibrational energy (Hartree): 0.09735
Internal energy at 0 K (Hartree): -324.352265
Internal energy at 298.15 K (Hartree): -324.345922
Enthalpy at 298.15 K (Hartree): -324.344978
Free energy at 298.15 K (Hartree): -324.382658
Heat capacity at 298.15 K (cal/mol K): 24.334
Atomization energy at 0 K (kcal/mol): -1468.142019215
Atomization energy at 298.15 K (kcal/mol): -1475.717307863
Atomization enthalpy at 298.15 K (kcal/mol): -1482.82886736
Atomization free energy at 298.15 K (kcal/mol): -1380.461441663