Molecule SMILES: CC12C3NC1C(=N)OC23
Rotational constants A, B, C (GHz): 2.9588, 1.56587, 1.50172
Dipole moment mu (Debye): 2.9125
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 967.1633
Zero-point vibrational energy (Hartree): 0.138177
Internal energy at 0 K (Hartree): -417.976408
Internal energy at 298.15 K (Hartree): -417.969256
Enthalpy at 298.15 K (Hartree): -417.968311
Free energy at 298.15 K (Hartree): -418.007809
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1669.984054119
Atomization energy at 298.15 K (kcal/mol): -1680.605271453
Atomization enthalpy at 298.15 K (kcal/mol): -1690.0875599521
Atomization free energy at 298.15 K (kcal/mol): -1553.1883139851