Molecule SMILES: CN1C(=O)C(O)C1(C)C
Rotational constants A, B, C (GHz): 1.87281, 1.73879, 1.16617
Dipole moment mu (Debye): 2.9873
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1155.1546
Zero-point vibrational energy (Hartree): 0.167944
Internal energy at 0 K (Hartree): -440.313823
Internal energy at 298.15 K (Hartree): -440.303263
Enthalpy at 298.15 K (Hartree): -440.302319
Free energy at 298.15 K (Hartree): -440.349134
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -1893.300702021
Atomization energy at 298.15 K (kcal/mol): -1904.449026915
Atomization enthalpy at 298.15 K (kcal/mol): -1915.710930938
Atomization free energy at 298.15 K (kcal/mol): -1758.954162666