Molecule SMILES: CN(C=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.5513, 1.29474, 1.05019
Dipole moment mu (Debye): 5.2258
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1178.1542
Zero-point vibrational energy (Hartree): 0.145871
Internal energy at 0 K (Hartree): -476.207335
Internal energy at 298.15 K (Hartree): -476.19769
Enthalpy at 298.15 K (Hartree): -476.196746
Free energy at 298.15 K (Hartree): -476.241914
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1690.1452907801
Atomization energy at 298.15 K (kcal/mol): -1700.0900534121
Atomization enthalpy at 298.15 K (kcal/mol): -1710.165965425
Atomization free energy at 298.15 K (kcal/mol): -1568.4543529371