Molecule SMILES: COc1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 6.57658, 0.85445, 0.75987
Dipole moment mu (Debye): 3.4272
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1430.3994
Zero-point vibrational energy (Hartree): 0.124795
Internal energy at 0 K (Hartree): -437.927782
Internal energy at 298.15 K (Hartree): -437.919485
Enthalpy at 298.15 K (Hartree): -437.918541
Free energy at 298.15 K (Hartree): -437.960939
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1651.74173998
Atomization energy at 298.15 K (kcal/mol): -1660.7559067651
Atomization enthalpy at 298.15 K (kcal/mol): -1669.645826768
Atomization free energy at 298.15 K (kcal/mol): -1542.785469783