Molecule SMILES: O=C1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 3.35858, 2.04541, 1.66324
Dipole moment mu (Debye): 3.6861
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 788.8178
Zero-point vibrational energy (Hartree): 0.094317
Internal energy at 0 K (Hartree): -361.402185
Internal energy at 298.15 K (Hartree): -361.395336
Enthalpy at 298.15 K (Hartree): -361.394392
Free energy at 298.15 K (Hartree): -361.433233
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1362.791415732
Atomization energy at 298.15 K (kcal/mol): -1370.0485573171
Atomization enthalpy at 298.15 K (kcal/mol): -1377.160116814
Atomization free energy at 298.15 K (kcal/mol): -1275.265832903