Molecule SMILES: CCC(OC(C)=N)C=O
Rotational constants A, B, C (GHz): 1.97531, 1.27522, 0.92958
Dipole moment mu (Debye): 2.2017
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1367.0832
Zero-point vibrational energy (Hartree): 0.167497
Internal energy at 0 K (Hartree): -440.311329
Internal energy at 298.15 K (Hartree): -440.300736
Enthalpy at 298.15 K (Hartree): -440.299792
Free energy at 298.15 K (Hartree): -440.347902
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -1891.7356945751
Atomization energy at 298.15 K (kcal/mol): -1902.863311672
Atomization enthalpy at 298.15 K (kcal/mol): -1914.125215695
Atomization free energy at 298.15 K (kcal/mol): -1758.181071578