Molecule SMILES: Cc1c(nnn1C)C#C
Rotational constants A, B, C (GHz): 3.38759, 1.30438, 0.95304
Dipole moment mu (Debye): 5.0705
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1193.7671
Zero-point vibrational energy (Hartree): 0.123306
Internal energy at 0 K (Hartree): -396.909887
Internal energy at 298.15 K (Hartree): -396.900965
Enthalpy at 298.15 K (Hartree): -396.900021
Free energy at 298.15 K (Hartree): -396.943576
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1616.313209349
Atomization energy at 298.15 K (kcal/mol): -1624.935183009
Atomization enthalpy at 298.15 K (kcal/mol): -1633.825103012
Atomization free energy at 298.15 K (kcal/mol): -1507.586607446