Molecule SMILES: COc1ccc([nH]1)C=O
Rotational constants A, B, C (GHz): 4.4429, 0.95645, 0.79102
Dipole moment mu (Debye): 5.6832
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1374.7669
Zero-point vibrational energy (Hartree): 0.124217
Internal energy at 0 K (Hartree): -437.924818
Internal energy at 298.15 K (Hartree): -437.916322
Enthalpy at 298.15 K (Hartree): -437.915378
Free energy at 298.15 K (Hartree): -437.95841
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1649.8818033041
Atomization energy at 298.15 K (kcal/mol): -1658.771095798
Atomization enthalpy at 298.15 K (kcal/mol): -1667.661015801
Atomization free energy at 298.15 K (kcal/mol): -1541.198499522