Molecule SMILES: COC(=O)c1ccco1
Rotational constants A, B, C (GHz): 4.56426, 1.08931, 0.88432
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1256.9522
Zero-point vibrational energy (Hartree): 0.112845
Internal energy at 0 K (Hartree): -457.823193
Internal energy at 298.15 K (Hartree): -457.815113
Enthalpy at 298.15 K (Hartree): -457.814169
Free energy at 298.15 K (Hartree): -457.856603
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1598.3821396741
Atomization energy at 298.15 K (kcal/mol): -1606.643923168
Atomization enthalpy at 298.15 K (kcal/mol): -1614.940847166
Atomization free energy at 298.15 K (kcal/mol): -1496.322193387