Molecule SMILES: COc1cccc(=O)o1
Rotational constants A, B, C (GHz): 2.84334, 1.46972, 0.97487
Dipole moment mu (Debye): 3.3883
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1144.7869
Zero-point vibrational energy (Hartree): 0.112518
Internal energy at 0 K (Hartree): -457.824272
Internal energy at 298.15 K (Hartree): -457.816351
Enthalpy at 298.15 K (Hartree): -457.815407
Free energy at 298.15 K (Hartree): -457.857067
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1599.0592218851
Atomization energy at 298.15 K (kcal/mol): -1607.42077931
Atomization enthalpy at 298.15 K (kcal/mol): -1615.717703308
Atomization free energy at 298.15 K (kcal/mol): -1496.613357563