Molecule SMILES: N=COC1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.94717, 1.05699, 1.03886
Dipole moment mu (Debye): 4.2778
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1178.8537
Zero-point vibrational energy (Hartree): 0.137703
Internal energy at 0 K (Hartree): -417.942542
Internal energy at 298.15 K (Hartree): -417.935028
Enthalpy at 298.15 K (Hartree): -417.934084
Free energy at 298.15 K (Hartree): -417.975453
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1648.732834325
Atomization energy at 298.15 K (kcal/mol): -1659.126893401
Atomization enthalpy at 298.15 K (kcal/mol): -1668.609809409
Atomization free energy at 298.15 K (kcal/mol): -1532.884632781