Molecule SMILES: CCNC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.75178, 0.8079, 0.70022
Dipole moment mu (Debye): 5.7974
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1608.529
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -419.237437
Internal energy at 298.15 K (Hartree): -419.228332
Enthalpy at 298.15 K (Hartree): -419.227388
Free energy at 298.15 K (Hartree): -419.271835
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1833.439480966
Atomization energy at 298.15 K (kcal/mol): -1844.6122787111
Atomization enthalpy at 298.15 K (kcal/mol): -1855.281186729
Atomization free energy at 298.15 K (kcal/mol): -1705.1534235331