Molecule SMILES: CC1COC=NC2CC12
Rotational constants A, B, C (GHz): 2.42098, 1.71058, 1.13139
Dipole moment mu (Debye): 2.2983
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1113.3591
Zero-point vibrational energy (Hartree): 0.172893
Internal energy at 0 K (Hartree): -403.141654
Internal energy at 298.15 K (Hartree): -403.133536
Enthalpy at 298.15 K (Hartree): -403.132591
Free energy at 298.15 K (Hartree): -403.174261
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1921.9389577631
Atomization energy at 298.15 K (kcal/mol): -1934.620287144
Atomization enthalpy at 298.15 K (kcal/mol): -1945.881563658
Atomization free energy at 298.15 K (kcal/mol): -1786.151657744