Molecule SMILES: Cc1cn(cc1C#C)C
Rotational constants A, B, C (GHz): 2.9607, 1.23499, 0.8812
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 91.01
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1313.4416
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -364.827663
Internal energy at 298.15 K (Hartree): -364.818151
Enthalpy at 298.15 K (Hartree): -364.817207
Free energy at 298.15 K (Hartree): -364.862197
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1861.925252021
Atomization energy at 298.15 K (kcal/mol): -1871.9553558771
Atomization enthalpy at 298.15 K (kcal/mol): -1882.03126789
Atomization free energy at 298.15 K (kcal/mol): -1740.974147289