Molecule SMILES: C(C(CO)CO)NC=O
Rotational constants A, B, C (GHz): 2.40843, 0.87282, 0.6741
Dipole moment mu (Debye): 4.9291
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1633.5883
Zero-point vibrational energy (Hartree): 0.169616
Internal energy at 0 K (Hartree): -477.435099
Internal energy at 298.15 K (Hartree): -477.424409
Enthalpy at 298.15 K (Hartree): -477.423465
Free energy at 298.15 K (Hartree): -477.471999
Heat capacity at 298.15 K (cal/mol K): 37.107
Atomization energy at 0 K (kcal/mol): -1832.7266307421
Atomization energy at 298.15 K (kcal/mol): -1843.7927519571
Atomization enthalpy at 298.15 K (kcal/mol): -1855.0546559801
Atomization free energy at 298.15 K (kcal/mol): -1699.121179516