Molecule SMILES: Cc1[nH]cc(n1)OC=O
Rotational constants A, B, C (GHz): 4.61513, 0.93046, 0.78417
Dipole moment mu (Debye): 6.7414
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1382.2491
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -454.011212
Internal energy at 298.15 K (Hartree): -454.00266
Enthalpy at 298.15 K (Hartree): -454.001715
Free energy at 298.15 K (Hartree): -454.045863
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1555.490644506
Atomization energy at 298.15 K (kcal/mol): -1563.455616243
Atomization enthalpy at 298.15 K (kcal/mol): -1571.751912732
Atomization free energy at 298.15 K (kcal/mol): -1453.849246722