Molecule SMILES: CCC(=O)NCC(C)O
Rotational constants A, B, C (GHz): 4.22348, 0.66341, 0.59616
Dipole moment mu (Debye): 3.0901
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1928.8728
Zero-point vibrational energy (Hartree): 0.192094
Internal energy at 0 K (Hartree): -441.529507
Internal energy at 298.15 K (Hartree): -441.518365
Enthalpy at 298.15 K (Hartree): -441.517421
Free energy at 298.15 K (Hartree): -441.567249
Heat capacity at 298.15 K (cal/mol K): 39.381
Atomization energy at 0 K (kcal/mol): -2028.3017332631
Atomization energy at 298.15 K (kcal/mol): -2040.861953407
Atomization enthalpy at 298.15 K (kcal/mol): -2053.30984944
Atomization free energy at 298.15 K (kcal/mol): -1882.1097065151