Molecule SMILES: Cc1[nH]cc(c(=O)n1)O
Rotational constants A, B, C (GHz): 3.36461, 1.39313, 0.99132
Dipole moment mu (Debye): 6.4429
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1129.5184
Zero-point vibrational energy (Hartree): 0.113968
Internal energy at 0 K (Hartree): -454.020451
Internal energy at 298.15 K (Hartree): -454.012506
Enthalpy at 298.15 K (Hartree): -454.011562
Free energy at 298.15 K (Hartree): -454.054053
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1561.288200157
Atomization energy at 298.15 K (kcal/mol): -1569.634069857
Atomization enthalpy at 298.15 K (kcal/mol): -1577.9309938551
Atomization free energy at 298.15 K (kcal/mol): -1458.988545432