Molecule SMILES: c1c(=O)c(=O)cnon1
Rotational constants A, B, C (GHz): 2.6901, 1.71611, 1.04773
Dipole moment mu (Debye): 0.7936
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.1337
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1002.5021
Zero-point vibrational energy (Hartree): 0.063403
Internal energy at 0 K (Hartree): -488.589334
Internal energy at 298.15 K (Hartree): -488.582014
Enthalpy at 298.15 K (Hartree): -488.581069
Free energy at 298.15 K (Hartree): -488.622741
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1154.767789669
Atomization energy at 298.15 K (kcal/mol): -1159.951014009
Atomization enthalpy at 298.15 K (kcal/mol): -1165.875326478
Atomization free energy at 298.15 K (kcal/mol): -1078.831670561