Molecule SMILES: c1c[nH]c(=O)cc1C=O
Rotational constants A, B, C (GHz): 3.83446, 1.15336, 0.88666
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1199.1913
Zero-point vibrational energy (Hartree): 0.102749
Internal energy at 0 K (Hartree): -436.768754
Internal energy at 298.15 K (Hartree): -436.761517
Enthalpy at 298.15 K (Hartree): -436.760573
Free energy at 298.15 K (Hartree): -436.80075
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1552.2928586421
Atomization energy at 298.15 K (kcal/mol): -1560.195079479
Atomization enthalpy at 298.15 K (kcal/mol): -1567.899007472
Atomization free energy at 298.15 K (kcal/mol): -1455.9790122681