Molecule SMILES: CC12C3CN1C(=N)OC23
Rotational constants A, B, C (GHz): 2.94105, 1.6279, 1.56912
Dipole moment mu (Debye): 3.915
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 945.3098
Zero-point vibrational energy (Hartree): 0.137395
Internal energy at 0 K (Hartree): -417.97131
Internal energy at 298.15 K (Hartree): -417.964136
Enthalpy at 298.15 K (Hartree): -417.963192
Free energy at 298.15 K (Hartree): -418.002714
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1666.7850132371
Atomization energy at 298.15 K (kcal/mol): -1677.392425373
Atomization enthalpy at 298.15 K (kcal/mol): -1686.875341381
Atomization free energy at 298.15 K (kcal/mol): -1549.9911556301