Molecule SMILES: CCC(O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.8381, 1.02219, 0.80385
Dipole moment mu (Debye): 3.3129
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1441.5493
Zero-point vibrational energy (Hartree): 0.169346
Internal energy at 0 K (Hartree): -477.463924
Internal energy at 298.15 K (Hartree): -477.453715
Enthalpy at 298.15 K (Hartree): -477.452771
Free energy at 298.15 K (Hartree): -477.499201
Heat capacity at 298.15 K (cal/mol K): 37.839
Atomization energy at 0 K (kcal/mol): -1850.8145776671
Atomization energy at 298.15 K (kcal/mol): -1862.182530711
Atomization enthalpy at 298.15 K (kcal/mol): -1873.444434734
Atomization free energy at 298.15 K (kcal/mol): -1716.190679334