Molecule SMILES: CC(=O)NCC1CC1O
Rotational constants A, B, C (GHz): 4.24391, 0.70101, 0.65082
Dipole moment mu (Debye): 4.7765
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1747.5504
Zero-point vibrational energy (Hartree): 0.16916
Internal energy at 0 K (Hartree): -440.299835
Internal energy at 298.15 K (Hartree): -440.289402
Enthalpy at 298.15 K (Hartree): -440.288458
Free energy at 298.15 K (Hartree): -440.338013
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -1884.523106129
Atomization energy at 298.15 K (kcal/mol): -1895.751124666
Atomization enthalpy at 298.15 K (kcal/mol): -1907.013028689
Atomization free energy at 298.15 K (kcal/mol): -1751.975635077