Molecule SMILES: Cc1conc(c1=O)O
Rotational constants A, B, C (GHz): 2.46925, 1.78898, 1.04403
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1063.7233
Zero-point vibrational energy (Hartree): 0.100462
Internal energy at 0 K (Hartree): -473.827347
Internal energy at 298.15 K (Hartree): -473.819544
Enthalpy at 298.15 K (Hartree): -473.818599
Free energy at 298.15 K (Hartree): -473.859762
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1452.384640716
Atomization energy at 298.15 K (kcal/mol): -1459.93106395
Atomization enthalpy at 298.15 K (kcal/mol): -1467.634364434
Atomization free energy at 298.15 K (kcal/mol): -1356.077696941