Molecule SMILES: C(C(=O)C(=O)NC=N)O
Rotational constants A, B, C (GHz): 4.76045, 0.83005, 0.70989
Dipole moment mu (Debye): 1.1348
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1497.0744
Zero-point vibrational energy (Hartree): 0.110563
Internal energy at 0 K (Hartree): -491.108139
Internal energy at 298.15 K (Hartree): -491.098556
Enthalpy at 298.15 K (Hartree): -491.097612
Free energy at 298.15 K (Hartree): -491.143558
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1479.6373565861
Atomization energy at 298.15 K (kcal/mol): -1486.954739035
Atomization enthalpy at 298.15 K (kcal/mol): -1495.251663033
Atomization free energy at 298.15 K (kcal/mol): -1378.2218620421