Molecule SMILES: Cc1c(coc1C#N)N
Rotational constants A, B, C (GHz): 3.26687, 1.29329, 0.93298
Dipole moment mu (Debye): 5.8802
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1180.4827
Zero-point vibrational energy (Hartree): 0.113145
Internal energy at 0 K (Hartree): -416.852067
Internal energy at 298.15 K (Hartree): -416.843527
Enthalpy at 298.15 K (Hartree): -416.842582
Free energy at 298.15 K (Hartree): -416.885186
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1592.301577464
Atomization energy at 298.15 K (kcal/mol): -1600.274706818
Atomization enthalpy at 298.15 K (kcal/mol): -1608.571003307
Atomization free energy at 298.15 K (kcal/mol): -1489.954859564