Molecule SMILES: Cn1c(=O)[nH]c(n1)CO
Rotational constants A, B, C (GHz): 3.55027, 1.10611, 0.87967
Dipole moment mu (Debye): 2.4378
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1280.1918
Zero-point vibrational energy (Hartree): 0.125071
Internal energy at 0 K (Hartree): -471.245643
Internal energy at 298.15 K (Hartree): -471.236773
Enthalpy at 298.15 K (Hartree): -471.235829
Free energy at 298.15 K (Hartree): -471.279931
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1553.651415627
Atomization energy at 298.15 K (kcal/mol): -1562.304764737
Atomization enthalpy at 298.15 K (kcal/mol): -1571.19468474
Atomization free energy at 298.15 K (kcal/mol): -1444.788644271