Molecule SMILES: C1C2N=COCC3C2N13
Rotational constants A, B, C (GHz): 2.87012, 1.9857, 1.45291
Dipole moment mu (Debye): 1.1011
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 902.2379
Zero-point vibrational energy (Hartree): 0.139681
Internal energy at 0 K (Hartree): -417.952501
Internal energy at 298.15 K (Hartree): -417.945954
Enthalpy at 298.15 K (Hartree): -417.94501
Free energy at 298.15 K (Hartree): -417.983284
Heat capacity at 298.15 K (cal/mol K): 26.5
Atomization energy at 0 K (kcal/mol): -1654.982196456
Atomization energy at 298.15 K (kcal/mol): -1665.983056735
Atomization enthalpy at 298.15 K (kcal/mol): -1675.465972743
Atomization free energy at 298.15 K (kcal/mol): -1537.79865576