Molecule SMILES: CC1(CC(=NC)OC1)C
Rotational constants A, B, C (GHz): 3.63999, 1.00197, 0.9663
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1375.6406
Zero-point vibrational energy (Hartree): 0.193149
Internal energy at 0 K (Hartree): -404.380191
Internal energy at 298.15 K (Hartree): -404.370223
Enthalpy at 298.15 K (Hartree): -404.369279
Free energy at 298.15 K (Hartree): -404.41567
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -2071.2804521821
Atomization energy at 298.15 K (kcal/mol): -2084.5779954011
Atomization enthalpy at 298.15 K (kcal/mol): -2097.025891434
Atomization free energy at 298.15 K (kcal/mol): -1923.924396239