Molecule SMILES: OC1C2C3NC3C12C#C
Rotational constants A, B, C (GHz): 2.85552, 1.50483, 1.21379
Dipole moment mu (Debye): 3.4633
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1037.0724
Zero-point vibrational energy (Hartree): 0.123449
Internal energy at 0 K (Hartree): -400.620888
Internal energy at 298.15 K (Hartree): -400.613309
Enthalpy at 298.15 K (Hartree): -400.612365
Free energy at 298.15 K (Hartree): -400.652589
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1595.838845697
Atomization energy at 298.15 K (kcal/mol): -1605.3041914531
Atomization enthalpy at 298.15 K (kcal/mol): -1614.194111456
Atomization free energy at 298.15 K (kcal/mol): -1486.224946068