Molecule SMILES: CNC(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.53124, 1.73334, 1.08088
Dipole moment mu (Debye): 3.4859
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1076.5582
Zero-point vibrational energy (Hartree): 0.14141
Internal energy at 0 K (Hartree): -438.164538
Internal energy at 298.15 K (Hartree): -438.155401
Enthalpy at 298.15 K (Hartree): -438.154457
Free energy at 298.15 K (Hartree): -438.198696
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1567.137839055
Atomization energy at 298.15 K (kcal/mol): -1576.512196006
Atomization enthalpy at 298.15 K (kcal/mol): -1585.995739523
Atomization free energy at 298.15 K (kcal/mol): -1454.309838328