Molecule SMILES: CC1CCOC(C)=NC1
Rotational constants A, B, C (GHz): 3.14199, 1.17671, 0.91171
Dipole moment mu (Debye): 1.7948
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1350.2712
Zero-point vibrational energy (Hartree): 0.194464
Internal energy at 0 K (Hartree): -404.373181
Internal energy at 298.15 K (Hartree): -404.363779
Enthalpy at 298.15 K (Hartree): -404.362835
Free energy at 298.15 K (Hartree): -404.407292
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2066.8816140921
Atomization energy at 298.15 K (kcal/mol): -2080.5343274051
Atomization enthalpy at 298.15 K (kcal/mol): -2092.982223438
Atomization free energy at 298.15 K (kcal/mol): -1918.667125837