Molecule SMILES: CN=c1n(cco1)C
Rotational constants A, B, C (GHz): 3.37203, 2.00835, 1.27893
Dipole moment mu (Debye): 2.9829
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 941.1903
Zero-point vibrational energy (Hartree): 0.129951
Internal energy at 0 K (Hartree): -379.935967
Internal energy at 298.15 K (Hartree): -379.927486
Enthalpy at 298.15 K (Hartree): -379.926542
Free energy at 298.15 K (Hartree): -379.970353
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1548.455013598
Atomization energy at 298.15 K (kcal/mol): -1557.353091218
Atomization enthalpy at 298.15 K (kcal/mol): -1566.24363873
Atomization free energy at 298.15 K (kcal/mol): -1442.659506234