Molecule SMILES: O=C1CC2C(CC#C)N12
Rotational constants A, B, C (GHz): 3.03533, 1.23078, 1.02939
Dipole moment mu (Debye): 3.9494
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1166.4054
Zero-point vibrational energy (Hartree): 0.122764
Internal energy at 0 K (Hartree): -400.688833
Internal energy at 298.15 K (Hartree): -400.680611
Enthalpy at 298.15 K (Hartree): -400.679667
Free energy at 298.15 K (Hartree): -400.722303
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1638.4749447021
Atomization energy at 298.15 K (kcal/mol): -1647.536802171
Atomization enthalpy at 298.15 K (kcal/mol): -1656.426722174
Atomization free energy at 298.15 K (kcal/mol): -1529.9711084941