Molecule SMILES: CN=C1NC=CC2OC12
Rotational constants A, B, C (GHz): 3.39009, 1.38325, 1.05805
Dipole moment mu (Debye): 3.4162
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1130.6746
Zero-point vibrational energy (Hartree): 0.137157
Internal energy at 0 K (Hartree): -418.003302
Internal energy at 298.15 K (Hartree): -417.995406
Enthalpy at 298.15 K (Hartree): -417.994462
Free energy at 298.15 K (Hartree): -418.035698
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1686.860281165
Atomization energy at 298.15 K (kcal/mol): -1697.014631803
Atomization enthalpy at 298.15 K (kcal/mol): -1706.497547811
Atomization free energy at 298.15 K (kcal/mol): -1570.688912486