Molecule SMILES: NC(=O)OC(CO)C=O
Rotational constants A, B, C (GHz): 2.48962, 1.16481, 1.00192
Dipole moment mu (Debye): 2.2246
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1226.7575
Zero-point vibrational energy (Hartree): 0.121736
Internal energy at 0 K (Hartree): -512.201761
Internal energy at 298.15 K (Hartree): -512.192016
Enthalpy at 298.15 K (Hartree): -512.191072
Free energy at 298.15 K (Hartree): -512.237415
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1550.3143227651
Atomization energy at 298.15 K (kcal/mol): -1558.4186015
Atomization enthalpy at 298.15 K (kcal/mol): -1567.308521503
Atomization free energy at 298.15 K (kcal/mol): -1442.4128951971