Molecule SMILES: Cn1c(=O)nnoc1=O
Rotational constants A, B, C (GHz): 2.42385, 2.0467, 1.11746
Dipole moment mu (Debye): 1.9591
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.3041
LUMO energy (Hartree): -0.1171
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 967.6443
Zero-point vibrational energy (Hartree): 0.075663
Internal energy at 0 K (Hartree): -505.945366
Internal energy at 298.15 K (Hartree): -505.937361
Enthalpy at 298.15 K (Hartree): -505.936417
Free energy at 298.15 K (Hartree): -505.979268
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1229.234282699
Atomization energy at 298.15 K (kcal/mol): -1234.875588609
Atomization enthalpy at 298.15 K (kcal/mol): -1241.393524592
Atomization free energy at 298.15 K (kcal/mol): -1146.615192741