Molecule SMILES: CNC(=O)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.8417, 1.02078, 0.96384
Dipole moment mu (Debye): 2.9529
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1348.7894
Zero-point vibrational energy (Hartree): 0.168321
Internal energy at 0 K (Hartree): -477.45538
Internal energy at 298.15 K (Hartree): -477.444441
Enthalpy at 298.15 K (Hartree): -477.443496
Free energy at 298.15 K (Hartree): -477.491597
Heat capacity at 298.15 K (cal/mol K): 38.952
Atomization energy at 0 K (kcal/mol): -1845.453140771
Atomization energy at 298.15 K (kcal/mol): -1856.363012245
Atomization enthalpy at 298.15 K (kcal/mol): -1867.624288759
Atomization free energy at 298.15 K (kcal/mol): -1711.4191008981