Molecule SMILES: OC12CC3C1N3C2C#C
Rotational constants A, B, C (GHz): 2.6612, 1.66774, 1.36327
Dipole moment mu (Debye): 2.1485
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 974.1768
Zero-point vibrational energy (Hartree): 0.123079
Internal energy at 0 K (Hartree): -400.638607
Internal energy at 298.15 K (Hartree): -400.630855
Enthalpy at 298.15 K (Hartree): -400.629911
Free energy at 298.15 K (Hartree): -400.670583
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1606.957677668
Atomization energy at 298.15 K (kcal/mol): -1616.314464367
Atomization enthalpy at 298.15 K (kcal/mol): -1625.20438437
Atomization free energy at 298.15 K (kcal/mol): -1497.516343014