Molecule SMILES: CC(=NO)COC
Rotational constants A, B, C (GHz): 4.807, 1.54627, 1.41468
Dipole moment mu (Debye): 0.7169
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 903.075
Zero-point vibrational energy (Hartree): 0.134033
Internal energy at 0 K (Hartree): -362.862736
Internal energy at 298.15 K (Hartree): -362.854073
Enthalpy at 298.15 K (Hartree): -362.853129
Free energy at 298.15 K (Hartree): -362.8963
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1418.278271548
Atomization energy at 298.15 K (kcal/mol): -1427.061515021
Atomization enthalpy at 298.15 K (kcal/mol): -1435.952690042
Atomization free energy at 298.15 K (kcal/mol): -1314.460672552