Molecule SMILES: C1N=C2OCCN3C1C23
Rotational constants A, B, C (GHz): 3.06682, 2.03163, 1.60067
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 862.7044
Zero-point vibrational energy (Hartree): 0.139324
Internal energy at 0 K (Hartree): -417.956506
Internal energy at 298.15 K (Hartree): -417.950199
Enthalpy at 298.15 K (Hartree): -417.949254
Free energy at 298.15 K (Hartree): -417.98686
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1657.495370001
Atomization energy at 298.15 K (kcal/mol): -1668.64683244
Atomization enthalpy at 298.15 K (kcal/mol): -1678.129120939
Atomization free energy at 298.15 K (kcal/mol): -1540.042627944