Molecule SMILES: CC(C=O)N(C)CCO
Rotational constants A, B, C (GHz): 2.40343, 0.96096, 0.88591
Dipole moment mu (Debye): 2.3677
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1453.9138
Zero-point vibrational energy (Hartree): 0.191262
Internal energy at 0 K (Hartree): -441.472221
Internal energy at 298.15 K (Hartree): -441.461349
Enthalpy at 298.15 K (Hartree): -441.460405
Free energy at 298.15 K (Hartree): -441.508869
Heat capacity at 298.15 K (cal/mol K): 38.648
Atomization energy at 0 K (kcal/mol): -1992.354252689
Atomization energy at 298.15 K (kcal/mol): -2005.083900263
Atomization enthalpy at 298.15 K (kcal/mol): -2017.531796296
Atomization free energy at 298.15 K (kcal/mol): -1845.4757310951