Molecule SMILES: CC12CN1C(=N)C1OC21
Rotational constants A, B, C (GHz): 2.71709, 1.74898, 1.36582
Dipole moment mu (Debye): 3.1425
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 981.1352
Zero-point vibrational energy (Hartree): 0.136509
Internal energy at 0 K (Hartree): -417.966191
Internal energy at 298.15 K (Hartree): -417.958732
Enthalpy at 298.15 K (Hartree): -417.957788
Free energy at 298.15 K (Hartree): -417.99782
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1663.572794666
Atomization energy at 298.15 K (kcal/mol): -1674.001366737
Atomization enthalpy at 298.15 K (kcal/mol): -1683.484282745
Atomization free energy at 298.15 K (kcal/mol): -1546.920126584