Molecule SMILES: CC12N=COC1C2CO
Rotational constants A, B, C (GHz): 2.602, 1.49891, 1.21108
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1082.3244
Zero-point vibrational energy (Hartree): 0.147765
Internal energy at 0 K (Hartree): -439.075691
Internal energy at 298.15 K (Hartree): -439.067228
Enthalpy at 298.15 K (Hartree): -439.066284
Free energy at 298.15 K (Hartree): -439.109243
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1744.2133487471
Atomization energy at 298.15 K (kcal/mol): -1754.900454526
Atomization enthalpy at 298.15 K (kcal/mol): -1764.976366539
Atomization free energy at 298.15 K (kcal/mol): -1622.133982833