Molecule SMILES: Cc1cc(on1)CC=O
Rotational constants A, B, C (GHz): 4.89693, 0.82691, 0.77201
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1466.1699
Zero-point vibrational energy (Hartree): 0.122562
Internal energy at 0 K (Hartree): -437.900488
Internal energy at 298.15 K (Hartree): -437.891738
Enthalpy at 298.15 K (Hartree): -437.890794
Free energy at 298.15 K (Hartree): -437.935539
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1634.614509334
Atomization energy at 298.15 K (kcal/mol): -1643.344414542
Atomization enthalpy at 298.15 K (kcal/mol): -1652.234334545
Atomization free energy at 298.15 K (kcal/mol): -1526.846741183