Molecule SMILES: C1CN1C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.19384, 1.17145, 0.96884
Dipole moment mu (Debye): 3.3048
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.1079
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1190.7954
Zero-point vibrational energy (Hartree): 0.098006
Internal energy at 0 K (Hartree): -473.816791
Internal energy at 298.15 K (Hartree): -473.807847
Enthalpy at 298.15 K (Hartree): -473.806903
Free energy at 298.15 K (Hartree): -473.851844
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1445.7606557121
Atomization energy at 298.15 K (kcal/mol): -1452.591091177
Atomization enthalpy at 298.15 K (kcal/mol): -1460.29501917
Atomization free energy at 298.15 K (kcal/mol): -1351.1090806791