Molecule SMILES: c1ccoc(=O)c1
Rotational constants A, B, C (GHz): 5.7214, 2.8745, 1.91326
Dipole moment mu (Debye): 4.4021
Isotropic polarizability alpha (Bohr^3): 55.47
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 608.2681
Zero-point vibrational energy (Hartree): 0.080268
Internal energy at 0 K (Hartree): -343.312201
Internal energy at 298.15 K (Hartree): -343.306972
Enthalpy at 298.15 K (Hartree): -343.306028
Free energy at 298.15 K (Hartree): -343.34119
Heat capacity at 298.15 K (cal/mol K): 19.65
Atomization energy at 0 K (kcal/mol): -1222.444635319
Atomization energy at 298.15 K (kcal/mol): -1228.940608487
Atomization enthalpy at 298.15 K (kcal/mol): -1234.866803483
Atomization free energy at 298.15 K (kcal/mol): -1149.491693997