Molecule SMILES: c1c(noc(=O)n1)C=O
Rotational constants A, B, C (GHz): 5.37306, 1.08118, 0.90007
Dipole moment mu (Debye): 4.0083
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.1409
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1148.6256
Zero-point vibrational energy (Hartree): 0.064256
Internal energy at 0 K (Hartree): -488.668641
Internal energy at 298.15 K (Hartree): -488.661349
Enthalpy at 298.15 K (Hartree): -488.660405
Free energy at 298.15 K (Hartree): -488.701681
Heat capacity at 298.15 K (cal/mol K): 25.228
Atomization energy at 0 K (kcal/mol): -1204.533645932
Atomization energy at 298.15 K (kcal/mol): -1209.734440524
Atomization enthalpy at 298.15 K (kcal/mol): -1215.6593805021
Atomization free energy at 298.15 K (kcal/mol): -1128.367231021