Molecule SMILES: c1c(=O)cnoc1C=O
Rotational constants A, B, C (GHz): 3.96223, 1.19053, 0.91546
Dipole moment mu (Debye): 1.4204
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1143.2271
Zero-point vibrational energy (Hartree): 0.076639
Internal energy at 0 K (Hartree): -472.61467
Internal energy at 298.15 K (Hartree): -472.607459
Enthalpy at 298.15 K (Hartree): -472.606515
Free energy at 298.15 K (Hartree): -472.646877
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1319.2705290371
Atomization energy at 298.15 K (kcal/mol): -1325.4113321111
Atomization enthalpy at 298.15 K (kcal/mol): -1331.9292680941
Atomization free energy at 298.15 K (kcal/mol): -1236.2040251621