Molecule SMILES: COC(C(C)C)C(N)=O
Rotational constants A, B, C (GHz): 1.85581, 1.35824, 1.05255
Dipole moment mu (Debye): 3.6826
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1309.769
Zero-point vibrational energy (Hartree): 0.190873
Internal energy at 0 K (Hartree): -441.515635
Internal energy at 298.15 K (Hartree): -441.504102
Enthalpy at 298.15 K (Hartree): -441.503158
Free energy at 298.15 K (Hartree): -441.55257
Heat capacity at 298.15 K (cal/mol K): 40.502
Atomization energy at 0 K (kcal/mol): -2019.5969284151
Atomization energy at 298.15 K (kcal/mol): -2031.9117925401
Atomization enthalpy at 298.15 K (kcal/mol): -2044.359688573
Atomization free energy at 298.15 K (kcal/mol): -1872.8985019041