Molecule SMILES: Cc1c(ocn1)C#N
Rotational constants A, B, C (GHz): 3.53553, 2.00024, 1.28768
Dipole moment mu (Debye): 2.9367
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 866.0085
Zero-point vibrational energy (Hartree): 0.084929
Internal energy at 0 K (Hartree): -377.573281
Internal energy at 298.15 K (Hartree): -377.566454
Enthalpy at 298.15 K (Hartree): -377.56551
Free energy at 298.15 K (Hartree): -377.604619
Heat capacity at 298.15 K (cal/mol K): 23.979
Atomization energy at 0 K (kcal/mol): -1321.5515242521
Atomization energy at 298.15 K (kcal/mol): -1327.933290782
Atomization enthalpy at 298.15 K (kcal/mol): -1334.4518542741
Atomization free energy at 298.15 K (kcal/mol): -1240.585293