Molecule SMILES: CC(C)N(CCO)C=O
Rotational constants A, B, C (GHz): 2.19644, 1.16816, 1.01365
Dipole moment mu (Debye): 4.2019
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1337.7458
Zero-point vibrational energy (Hartree): 0.19277
Internal energy at 0 K (Hartree): -441.510461
Internal energy at 298.15 K (Hartree): -441.499818
Enthalpy at 298.15 K (Hartree): -441.498874
Free energy at 298.15 K (Hartree): -441.547455
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -2016.3501968491
Atomization energy at 298.15 K (kcal/mol): -2029.2235439841
Atomization enthalpy at 298.15 K (kcal/mol): -2041.671440017
Atomization free energy at 298.15 K (kcal/mol): -1869.688793369