Molecule SMILES: CC1COC(C)=NC1
Rotational constants A, B, C (GHz): 4.7736, 1.45238, 1.17341
Dipole moment mu (Debye): 1.8158
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1061.7405
Zero-point vibrational energy (Hartree): 0.166097
Internal energy at 0 K (Hartree): -365.095604
Internal energy at 298.15 K (Hartree): -365.087359
Enthalpy at 298.15 K (Hartree): -365.086415
Free energy at 298.15 K (Hartree): -365.128041
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1796.890219261
Atomization energy at 298.15 K (kcal/mol): -1808.602674746
Atomization enthalpy at 298.15 K (kcal/mol): -1819.272210273
Atomization free energy at 298.15 K (kcal/mol): -1670.123361117