Molecule SMILES: COC(=O)n1cccc1
Rotational constants A, B, C (GHz): 4.56771, 1.12087, 0.90515
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1243.7988
Zero-point vibrational energy (Hartree): 0.125331
Internal energy at 0 K (Hartree): -437.957047
Internal energy at 298.15 K (Hartree): -437.948896
Enthalpy at 298.15 K (Hartree): -437.947952
Free energy at 298.15 K (Hartree): -437.990381
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1670.105790865
Atomization energy at 298.15 K (kcal/mol): -1679.211573964
Atomization enthalpy at 298.15 K (kcal/mol): -1688.101493967
Atomization free energy at 298.15 K (kcal/mol): -1561.260589761