Molecule SMILES: CC(=O)N(C)CCO
Rotational constants A, B, C (GHz): 2.94372, 1.60267, 1.14388
Dipole moment mu (Debye): 5.1641
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1082.8779
Zero-point vibrational energy (Hartree): 0.164153
Internal energy at 0 K (Hartree): -402.227647
Internal energy at 298.15 K (Hartree): -402.218123
Enthalpy at 298.15 K (Hartree): -402.217179
Free energy at 298.15 K (Hartree): -402.262565
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1743.072537385
Atomization energy at 298.15 K (kcal/mol): -1753.98178135
Atomization enthalpy at 298.15 K (kcal/mol): -1764.651316877
Atomization free energy at 298.15 K (kcal/mol): -1617.606505398