Molecule SMILES: CC1(CCOC=N1)C
Rotational constants A, B, C (GHz): 3.36183, 1.81132, 1.60748
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 903.1208
Zero-point vibrational energy (Hartree): 0.166318
Internal energy at 0 K (Hartree): -365.088225
Internal energy at 298.15 K (Hartree): -365.080374
Enthalpy at 298.15 K (Hartree): -365.07943
Free energy at 298.15 K (Hartree): -365.119887
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1792.2598303501
Atomization energy at 298.15 K (kcal/mol): -1804.2195243811
Atomization enthalpy at 298.15 K (kcal/mol): -1814.889059908
Atomization free energy at 298.15 K (kcal/mol): -1665.0066527311