Molecule SMILES: CNC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.0731, 1.14747, 0.94684
Dipole moment mu (Debye): 0.9386
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1178.8592
Zero-point vibrational energy (Hartree): 0.116584
Internal energy at 0 K (Hartree): -436.971554
Internal energy at 298.15 K (Hartree): -436.962326
Enthalpy at 298.15 K (Hartree): -436.961381
Free energy at 298.15 K (Hartree): -437.006136
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1446.3812621131
Atomization energy at 298.15 K (kcal/mol): -1453.921410257
Atomization enthalpy at 298.15 K (kcal/mol): -1462.218334255
Atomization free energy at 298.15 K (kcal/mol): -1347.190286974