Molecule SMILES: CC1(O)COC=NC1
Rotational constants A, B, C (GHz): 3.45752, 1.92276, 1.66108
Dipole moment mu (Debye): 3.2359
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 843.8949
Zero-point vibrational energy (Hartree): 0.142443
Internal energy at 0 K (Hartree): -401.011472
Internal energy at 298.15 K (Hartree): -401.003742
Enthalpy at 298.15 K (Hartree): -401.002798
Free energy at 298.15 K (Hartree): -401.043005
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1607.7633992241
Atomization energy at 298.15 K (kcal/mol): -1618.021288847
Atomization enthalpy at 298.15 K (kcal/mol): -1627.504832364
Atomization free energy at 298.15 K (kcal/mol): -1493.544211044