Molecule SMILES: COc1nccc(=O)o1
Rotational constants A, B, C (GHz): 3.84173, 1.2564, 0.95247
Dipole moment mu (Debye): 4.127
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1158.3878
Zero-point vibrational energy (Hartree): 0.101458
Internal energy at 0 K (Hartree): -473.888318
Internal energy at 298.15 K (Hartree): -473.880645
Enthalpy at 298.15 K (Hartree): -473.879701
Free energy at 298.15 K (Hartree): -473.920868
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1490.6444919551
Atomization energy at 298.15 K (kcal/mol): -1498.272491359
Atomization enthalpy at 298.15 K (kcal/mol): -1505.976419352
Atomization free energy at 298.15 K (kcal/mol): -1394.422261895