Molecule SMILES: Cc1c(cc[nH]1)OC=O
Rotational constants A, B, C (GHz): 3.18075, 1.13631, 0.86884
Dipole moment mu (Debye): 5.4712
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1279.1185
Zero-point vibrational energy (Hartree): 0.123954
Internal energy at 0 K (Hartree): -437.94466
Internal energy at 298.15 K (Hartree): -437.935968
Enthalpy at 298.15 K (Hartree): -437.935024
Free energy at 298.15 K (Hartree): -437.979005
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1662.3328368821
Atomization energy at 298.15 K (kcal/mol): -1671.099137612
Atomization enthalpy at 298.15 K (kcal/mol): -1679.989057615
Atomization free energy at 298.15 K (kcal/mol): -1554.122047377