Molecule SMILES: Cc1ccoc1C=O
Rotational constants A, B, C (GHz): 3.31037, 1.95331, 1.23786
Dipole moment mu (Debye): 4.4382
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 922.3484
Zero-point vibrational energy (Hartree): 0.106995
Internal energy at 0 K (Hartree): -382.587361
Internal energy at 298.15 K (Hartree): -382.580059
Enthalpy at 298.15 K (Hartree): -382.579115
Free energy at 298.15 K (Hartree): -382.619361
Heat capacity at 298.15 K (cal/mol K): 25.919
Atomization energy at 0 K (kcal/mol): -1490.919340897
Atomization energy at 298.15 K (kcal/mol): -1498.780773649
Atomization enthalpy at 298.15 K (kcal/mol): -1506.485329151
Atomization free energy at 298.15 K (kcal/mol): -1397.357748997