Molecule SMILES: CC(C)C(=O)NCCO
Rotational constants A, B, C (GHz): 3.12698, 0.75116, 0.70964
Dipole moment mu (Debye): 3.4992
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1729.8744
Zero-point vibrational energy (Hartree): 0.19244
Internal energy at 0 K (Hartree): -441.523962
Internal energy at 298.15 K (Hartree): -441.512777
Enthalpy at 298.15 K (Hartree): -441.511833
Free energy at 298.15 K (Hartree): -441.562061
Heat capacity at 298.15 K (cal/mol K): 39.264
Atomization energy at 0 K (kcal/mol): -2024.822195858
Atomization energy at 298.15 K (kcal/mol): -2037.3554331151
Atomization enthalpy at 298.15 K (kcal/mol): -2049.8033291481
Atomization free energy at 298.15 K (kcal/mol): -1878.8541898231