Molecule SMILES: CCC(NC=O)C(C)O
Rotational constants A, B, C (GHz): 1.59262, 1.44098, 0.91285
Dipole moment mu (Debye): 2.3305
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1391.0473
Zero-point vibrational energy (Hartree): 0.191735
Internal energy at 0 K (Hartree): -441.51971
Internal energy at 298.15 K (Hartree): -441.50847
Enthalpy at 298.15 K (Hartree): -441.507526
Free energy at 298.15 K (Hartree): -441.557055
Heat capacity at 298.15 K (cal/mol K): 39.559
Atomization energy at 0 K (kcal/mol): -2022.15402759
Atomization energy at 298.15 K (kcal/mol): -2034.652751852
Atomization enthalpy at 298.15 K (kcal/mol): -2047.100647885
Atomization free energy at 298.15 K (kcal/mol): -1875.712879769