Molecule SMILES: CC(=O)CC1NC1CO
Rotational constants A, B, C (GHz): 3.99445, 0.71625, 0.65858
Dipole moment mu (Debye): 1.5465
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1721.7046
Zero-point vibrational energy (Hartree): 0.168884
Internal energy at 0 K (Hartree): -440.273897
Internal energy at 298.15 K (Hartree): -440.263649
Enthalpy at 298.15 K (Hartree): -440.262704
Free energy at 298.15 K (Hartree): -440.310899
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1868.246777687
Atomization energy at 298.15 K (kcal/mol): -1879.590885389
Atomization enthalpy at 298.15 K (kcal/mol): -1890.852161903
Atomization free energy at 298.15 K (kcal/mol): -1734.961356051