Molecule SMILES: CCC(=O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.46526, 1.18426, 0.89556
Dipole moment mu (Debye): 0.8084
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1323.1853
Zero-point vibrational energy (Hartree): 0.145426
Internal energy at 0 K (Hartree): -476.284933
Internal energy at 298.15 K (Hartree): -476.274997
Enthalpy at 298.15 K (Hartree): -476.274053
Free energy at 298.15 K (Hartree): -476.320483
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1738.8387341621
Atomization energy at 298.15 K (kcal/mol): -1748.600891675
Atomization enthalpy at 298.15 K (kcal/mol): -1758.676803688
Atomization free energy at 298.15 K (kcal/mol): -1617.757107558