Molecule SMILES: O=C1C2C3C(C2C#C)N13
Rotational constants A, B, C (GHz): 4.65619, 1.23812, 1.11292
Dipole moment mu (Debye): 3.8068
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1047.6805
Zero-point vibrational energy (Hartree): 0.100249
Internal energy at 0 K (Hartree): -399.463743
Internal energy at 298.15 K (Hartree): -399.456646
Enthalpy at 298.15 K (Hartree): -399.455702
Free energy at 298.15 K (Hartree): -399.495358
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1497.5715638061
Atomization energy at 298.15 K (kcal/mol): -1505.562263412
Atomization enthalpy at 298.15 K (kcal/mol): -1513.266191405
Atomization free energy at 298.15 K (kcal/mol): -1401.2746601751