Molecule SMILES: C1CNC(=O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.32674, 1.79328, 1.04894
Dipole moment mu (Debye): 6.2619
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.1109
HOMO-LUMO gap (Hartree): 0.135
Electronic spatial extent r2 (Bohr^2): 1056.3318
Zero-point vibrational energy (Hartree): 0.101347
Internal energy at 0 K (Hartree): -473.873103
Internal energy at 298.15 K (Hartree): -473.865245
Enthalpy at 298.15 K (Hartree): -473.864301
Free energy at 298.15 K (Hartree): -473.906486
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1481.0969425201
Atomization energy at 298.15 K (kcal/mol): -1488.6088527591
Atomization enthalpy at 298.15 K (kcal/mol): -1496.3127807521
Atomization free energy at 298.15 K (kcal/mol): -1385.397427457