Molecule SMILES: c1(=O)c(=O)[nH]nn[nH]1
Rotational constants A, B, C (GHz): 3.40533, 2.49348, 1.43946
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 52.69
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 748.997
Zero-point vibrational energy (Hartree): 0.06201
Internal energy at 0 K (Hartree): -446.771472
Internal energy at 298.15 K (Hartree): -446.765389
Enthalpy at 298.15 K (Hartree): -446.764445
Free energy at 298.15 K (Hartree): -446.801977
Heat capacity at 298.15 K (cal/mol K): 21.957
Atomization energy at 0 K (kcal/mol): -1012.03396502
Atomization energy at 298.15 K (kcal/mol): -1017.103610231
Atomization enthalpy at 298.15 K (kcal/mol): -1022.436181713
Atomization free energy at 298.15 K (kcal/mol): -943.043743033