Molecule SMILES: Cc1c(n[nH]c1O)C=O
Rotational constants A, B, C (GHz): 3.23893, 1.23821, 0.90078
Dipole moment mu (Debye): 5.9317
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1206.1367
Zero-point vibrational energy (Hartree): 0.112035
Internal energy at 0 K (Hartree): -453.974761
Internal energy at 298.15 K (Hartree): -453.965922
Enthalpy at 298.15 K (Hartree): -453.964978
Free energy at 298.15 K (Hartree): -454.009055
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1532.617313947
Atomization energy at 298.15 K (kcal/mol): -1540.402190601
Atomization enthalpy at 298.15 K (kcal/mol): -1548.699114599
Atomization free energy at 298.15 K (kcal/mol): -1430.7518954501