Molecule SMILES: CC(C)n1ccoc1=O
Rotational constants A, B, C (GHz): 2.82673, 1.37975, 1.16286
Dipole moment mu (Debye): 4.4474
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1123.1938
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -439.145888
Internal energy at 298.15 K (Hartree): -439.13726
Enthalpy at 298.15 K (Hartree): -439.136316
Free energy at 298.15 K (Hartree): -439.179348
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1788.2625980201
Atomization energy at 298.15 K (kcal/mol): -1798.8461648141
Atomization enthalpy at 298.15 K (kcal/mol): -1808.922076827
Atomization free energy at 298.15 K (kcal/mol): -1666.125501278