Molecule SMILES: Cc1cc(oc1)CC=O
Rotational constants A, B, C (GHz): 4.56406, 0.82976, 0.76444
Dipole moment mu (Debye): 2.6985
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1493.7823
Zero-point vibrational energy (Hartree): 0.134462
Internal energy at 0 K (Hartree): -421.871808
Internal energy at 298.15 K (Hartree): -421.862887
Enthalpy at 298.15 K (Hartree): -421.861942
Free energy at 298.15 K (Hartree): -421.907017
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1765.2217225581
Atomization energy at 298.15 K (kcal/mol): -1774.73350398
Atomization enthalpy at 298.15 K (kcal/mol): -1784.215792479
Atomization free energy at 298.15 K (kcal/mol): -1651.175726862