Molecule SMILES: CC(=O)NCCC1CO1
Rotational constants A, B, C (GHz): 5.3526, 0.61775, 0.59639
Dipole moment mu (Debye): 2.5985
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1887.136
Zero-point vibrational energy (Hartree): 0.169181
Internal energy at 0 K (Hartree): -440.299077
Internal energy at 298.15 K (Hartree): -440.288674
Enthalpy at 298.15 K (Hartree): -440.28773
Free energy at 298.15 K (Hartree): -440.337163
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -1884.0474543071
Atomization energy at 298.15 K (kcal/mol): -1895.294298114
Atomization enthalpy at 298.15 K (kcal/mol): -1906.556202137
Atomization free energy at 298.15 K (kcal/mol): -1751.442252427