Molecule SMILES: Cc1c(c[nH]n1)OC=O
Rotational constants A, B, C (GHz): 3.24908, 1.13191, 0.87146
Dipole moment mu (Debye): 3.6893
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1258.0558
Zero-point vibrational energy (Hartree): 0.112504
Internal energy at 0 K (Hartree): -453.98464
Internal energy at 298.15 K (Hartree): -453.976139
Enthalpy at 298.15 K (Hartree): -453.975195
Free energy at 298.15 K (Hartree): -454.019078
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1538.816475358
Atomization energy at 298.15 K (kcal/mol): -1546.813450054
Atomization enthalpy at 298.15 K (kcal/mol): -1555.110374052
Atomization free energy at 298.15 K (kcal/mol): -1437.041418157