Molecule SMILES: COc1cc(n[nH]1)C=O
Rotational constants A, B, C (GHz): 6.83265, 0.85995, 0.76758
Dipole moment mu (Debye): 6.2486
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1404.0073
Zero-point vibrational energy (Hartree): 0.112814
Internal energy at 0 K (Hartree): -453.956805
Internal energy at 298.15 K (Hartree): -453.948494
Enthalpy at 298.15 K (Hartree): -453.94755
Free energy at 298.15 K (Hartree): -453.990348
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1521.349762343
Atomization energy at 298.15 K (kcal/mol): -1529.4659637491
Atomization enthalpy at 298.15 K (kcal/mol): -1537.762887747
Atomization free energy at 298.15 K (kcal/mol): -1419.013084587