Molecule SMILES: Cc1c(coc1N)C#N
Rotational constants A, B, C (GHz): 3.28553, 1.2755, 0.92518
Dipole moment mu (Debye): 5.2297
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1186.073
Zero-point vibrational energy (Hartree): 0.112973
Internal energy at 0 K (Hartree): -416.858208
Internal energy at 298.15 K (Hartree): -416.849512
Enthalpy at 298.15 K (Hartree): -416.848568
Free energy at 298.15 K (Hartree): -416.891765
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1596.155110233
Atomization energy at 298.15 K (kcal/mol): -1604.030348183
Atomization enthalpy at 298.15 K (kcal/mol): -1612.327272181
Atomization free energy at 298.15 K (kcal/mol): -1494.0832412751