Molecule SMILES: Cc1ccoc1CO
Rotational constants A, B, C (GHz): 3.20457, 1.87464, 1.25626
Dipole moment mu (Debye): 1.3091
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 950.726
Zero-point vibrational energy (Hartree): 0.130578
Internal energy at 0 K (Hartree): -383.768015
Internal energy at 298.15 K (Hartree): -383.760069
Enthalpy at 298.15 K (Hartree): -383.759125
Free energy at 298.15 K (Hartree): -383.800682
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1603.938731869
Atomization energy at 298.15 K (kcal/mol): -1613.173154313
Atomization enthalpy at 298.15 K (kcal/mol): -1622.063701825
Atomization free energy at 298.15 K (kcal/mol): -1497.4247267