Molecule SMILES: O=CC1=CNC(C1)C#C
Rotational constants A, B, C (GHz): 3.35651, 1.04085, 0.90691
Dipole moment mu (Debye): 4.9131
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1277.6003
Zero-point vibrational energy (Hartree): 0.124139
Internal energy at 0 K (Hartree): -400.736515
Internal energy at 298.15 K (Hartree): -400.728126
Enthalpy at 298.15 K (Hartree): -400.727182
Free energy at 298.15 K (Hartree): -400.770016
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1668.39582884
Atomization energy at 298.15 K (kcal/mol): -1677.352892306
Atomization enthalpy at 298.15 K (kcal/mol): -1686.242812309
Atomization free energy at 298.15 K (kcal/mol): -1559.911445411