Molecule SMILES: CN1C2C3OC2C13C#N
Rotational constants A, B, C (GHz): 2.35805, 1.93045, 1.25269
Dipole moment mu (Debye): 4.0786
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 980.6657
Zero-point vibrational energy (Hartree): 0.111461
Internal energy at 0 K (Hartree): -416.689347
Internal energy at 298.15 K (Hartree): -416.681954
Enthalpy at 298.15 K (Hartree): -416.681009
Free energy at 298.15 K (Hartree): -416.721159
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1490.193312984
Atomization energy at 298.15 K (kcal/mol): -1498.886195161
Atomization enthalpy at 298.15 K (kcal/mol): -1507.18249165
Atomization free energy at 298.15 K (kcal/mol): -1387.026440821