Molecule SMILES: CC(C)C(=N)OC(C)=O
Rotational constants A, B, C (GHz): 3.19091, 0.95895, 0.79758
Dipole moment mu (Debye): 3.3035
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1497.0891
Zero-point vibrational energy (Hartree): 0.167553
Internal energy at 0 K (Hartree): -440.340915
Internal energy at 298.15 K (Hartree): -440.33021
Enthalpy at 298.15 K (Hartree): -440.329265
Free energy at 298.15 K (Hartree): -440.377902
Heat capacity at 298.15 K (cal/mol K): 37.268
Atomization energy at 0 K (kcal/mol): -1910.301175849
Atomization energy at 298.15 K (kcal/mol): -1921.3585119381
Atomization enthalpy at 298.15 K (kcal/mol): -1932.6197884521
Atomization free energy at 298.15 K (kcal/mol): -1777.0063415781