Molecule SMILES: CN=C1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.29528, 1.53063, 1.31505
Dipole moment mu (Debye): 2.3853
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1008.3849
Zero-point vibrational energy (Hartree): 0.137035
Internal energy at 0 K (Hartree): -417.951122
Internal energy at 298.15 K (Hartree): -417.943748
Enthalpy at 298.15 K (Hartree): -417.942804
Free energy at 298.15 K (Hartree): -417.983055
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1654.116861545
Atomization energy at 298.15 K (kcal/mol): -1664.598771881
Atomization enthalpy at 298.15 K (kcal/mol): -1674.081687889
Atomization free energy at 298.15 K (kcal/mol): -1537.654956199