Molecule SMILES: COc1c(cc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.65501, 1.34046, 0.89587
Dipole moment mu (Debye): 7.2228
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1240.3959
Zero-point vibrational energy (Hartree): 0.124331
Internal energy at 0 K (Hartree): -437.92251
Internal energy at 298.15 K (Hartree): -437.913942
Enthalpy at 298.15 K (Hartree): -437.912998
Free energy at 298.15 K (Hartree): -437.956345
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1648.4335125321
Atomization energy at 298.15 K (kcal/mol): -1657.2776243781
Atomization enthalpy at 298.15 K (kcal/mol): -1666.167544381
Atomization free energy at 298.15 K (kcal/mol): -1539.902693437