Molecule SMILES: CC12CN1CCOC2=N
Rotational constants A, B, C (GHz): 2.17597, 1.97596, 1.29848
Dipole moment mu (Debye): 2.3945
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1033.5999
Zero-point vibrational energy (Hartree): 0.160496
Internal energy at 0 K (Hartree): -419.195734
Internal energy at 298.15 K (Hartree): -419.187548
Enthalpy at 298.15 K (Hartree): -419.186604
Free energy at 298.15 K (Hartree): -419.228651
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1807.2704731391
Atomization energy at 298.15 K (kcal/mol): -1819.019951655
Atomization enthalpy at 298.15 K (kcal/mol): -1829.688859673
Atomization free energy at 298.15 K (kcal/mol): -1678.055074877