Molecule SMILES: C(CNC=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.14916, 0.65673, 0.59549
Dipole moment mu (Debye): 3.018
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1802.496
Zero-point vibrational energy (Hartree): 0.144775
Internal energy at 0 K (Hartree): -476.252048
Internal energy at 298.15 K (Hartree): -476.241494
Enthalpy at 298.15 K (Hartree): -476.24055
Free energy at 298.15 K (Hartree): -476.28976
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1718.2031006971
Atomization energy at 298.15 K (kcal/mol): -1727.577457648
Atomization enthalpy at 298.15 K (kcal/mol): -1737.653369661
Atomization free energy at 298.15 K (kcal/mol): -1598.4781485511