Molecule SMILES: CN(C)C1=CC(=N)OC1
Rotational constants A, B, C (GHz): 3.79467, 1.06162, 0.84596
Dipole moment mu (Debye): 5.749
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1359.5313
Zero-point vibrational energy (Hartree): 0.159718
Internal energy at 0 K (Hartree): -419.227593
Internal energy at 298.15 K (Hartree): -419.218463
Enthalpy at 298.15 K (Hartree): -419.217519
Free energy at 298.15 K (Hartree): -419.26159
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1827.2622823701
Atomization energy at 298.15 K (kcal/mol): -1838.41939239
Atomization enthalpy at 298.15 K (kcal/mol): -1849.088300408
Atomization free energy at 298.15 K (kcal/mol): -1698.7245938281