Molecule SMILES: Cn1c(=O)[nH]c(n1)O
Rotational constants A, B, C (GHz): 4.00322, 1.8541, 1.27744
Dipole moment mu (Debye): 2.9399
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 879.4945
Zero-point vibrational energy (Hartree): 0.09665
Internal energy at 0 K (Hartree): -431.965751
Internal energy at 298.15 K (Hartree): -431.958389
Enthalpy at 298.15 K (Hartree): -431.957445
Free energy at 298.15 K (Hartree): -431.997425
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1282.207337461
Atomization energy at 298.15 K (kcal/mol): -1289.140684402
Atomization enthalpy at 298.15 K (kcal/mol): -1296.252243899
Atomization free energy at 298.15 K (kcal/mol): -1194.202337756