Molecule SMILES: Cc1c(onc1O)C=O
Rotational constants A, B, C (GHz): 3.28295, 1.26232, 0.91691
Dipole moment mu (Debye): 4.3961
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1177.9436
Zero-point vibrational energy (Hartree): 0.099544
Internal energy at 0 K (Hartree): -473.832114
Internal energy at 298.15 K (Hartree): -473.823778
Enthalpy at 298.15 K (Hartree): -473.822834
Free energy at 298.15 K (Hartree): -473.865557
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1455.375976119
Atomization energy at 298.15 K (kcal/mol): -1462.587937056
Atomization enthalpy at 298.15 K (kcal/mol): -1470.291865049
Atomization free energy at 298.15 K (kcal/mol): -1359.714111596