Molecule SMILES: CNC(=O)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.67055, 1.10379, 0.88605
Dipole moment mu (Debye): 1.7331
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1375.8324
Zero-point vibrational energy (Hartree): 0.169256
Internal energy at 0 K (Hartree): -477.454389
Internal energy at 298.15 K (Hartree): -477.44371
Enthalpy at 298.15 K (Hartree): -477.442766
Free energy at 298.15 K (Hartree): -477.491126
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -1844.831279352
Atomization energy at 298.15 K (kcal/mol): -1855.904303166
Atomization enthalpy at 298.15 K (kcal/mol): -1867.166207189
Atomization free energy at 298.15 K (kcal/mol): -1711.123544159