Molecule SMILES: OC(C#C)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.38057, 1.20516, 0.91677
Dipole moment mu (Debye): 0.8629
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1220.3812
Zero-point vibrational energy (Hartree): 0.124401
Internal energy at 0 K (Hartree): -400.740606
Internal energy at 298.15 K (Hartree): -400.732169
Enthalpy at 298.15 K (Hartree): -400.731225
Free energy at 298.15 K (Hartree): -400.774105
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1670.9629681591
Atomization energy at 298.15 K (kcal/mol): -1679.889911193
Atomization enthalpy at 298.15 K (kcal/mol): -1688.779831196
Atomization free energy at 298.15 K (kcal/mol): -1562.477329712