Molecule SMILES: CC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 5.80085, 0.94955, 0.86151
Dipole moment mu (Debye): 1.9843
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1322.0888
Zero-point vibrational energy (Hartree): 0.140814
Internal energy at 0 K (Hartree): -401.010811
Internal energy at 298.15 K (Hartree): -401.001839
Enthalpy at 298.15 K (Hartree): -401.000895
Free energy at 298.15 K (Hartree): -401.046542
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1607.348615775
Atomization energy at 298.15 K (kcal/mol): -1616.82713922
Atomization enthalpy at 298.15 K (kcal/mol): -1626.310682737
Atomization free energy at 298.15 K (kcal/mol): -1495.763710377