Molecule SMILES: Cc1ccoc(=O)n1
Rotational constants A, B, C (GHz): 3.88212, 1.98287, 1.32322
Dipole moment mu (Debye): 5.7504
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 866.3268
Zero-point vibrational energy (Hartree): 0.095537
Internal energy at 0 K (Hartree): -398.662078
Internal energy at 298.15 K (Hartree): -398.655174
Enthalpy at 298.15 K (Hartree): -398.654229
Free energy at 298.15 K (Hartree): -398.693635
Heat capacity at 298.15 K (cal/mol K): 24.865
Atomization energy at 0 K (kcal/mol): -1389.200759506
Atomization energy at 298.15 K (kcal/mol): -1396.422760587
Atomization enthalpy at 298.15 K (kcal/mol): -1403.533692575
Atomization free energy at 298.15 K (kcal/mol): -1301.738555086