Molecule SMILES: CC(CO)CC(C)=NO
Rotational constants A, B, C (GHz): 2.62425, 0.81934, 0.7397
Dipole moment mu (Debye): 0.7189
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1640.8769
Zero-point vibrational energy (Hartree): 0.190581
Internal energy at 0 K (Hartree): -441.449742
Internal energy at 298.15 K (Hartree): -441.438315
Enthalpy at 298.15 K (Hartree): -441.437371
Free energy at 298.15 K (Hartree): -441.487307
Heat capacity at 298.15 K (cal/mol K): 40.411
Atomization energy at 0 K (kcal/mol): -1978.2484778781
Atomization energy at 298.15 K (kcal/mol): -1990.629857957
Atomization enthalpy at 298.15 K (kcal/mol): -2003.07775399
Atomization free energy at 298.15 K (kcal/mol): -1831.945382037