Molecule SMILES: CC1CCOC(C)=N1
Rotational constants A, B, C (GHz): 3.22422, 1.81643, 1.24247
Dipole moment mu (Debye): 1.6793
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1017.0915
Zero-point vibrational energy (Hartree): 0.166089
Internal energy at 0 K (Hartree): -365.097415
Internal energy at 298.15 K (Hartree): -365.089258
Enthalpy at 298.15 K (Hartree): -365.088313
Free energy at 298.15 K (Hartree): -365.129782
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1798.0266380601
Atomization energy at 298.15 K (kcal/mol): -1809.794314337
Atomization enthalpy at 298.15 K (kcal/mol): -1820.463222355
Atomization free energy at 298.15 K (kcal/mol): -1671.215854286