Molecule SMILES: CC(O)CC1=COC=C1
Rotational constants A, B, C (GHz): 4.28579, 0.90077, 0.78137
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1460.1247
Zero-point vibrational energy (Hartree): 0.158985
Internal energy at 0 K (Hartree): -423.055465
Internal energy at 298.15 K (Hartree): -423.046494
Enthalpy at 298.15 K (Hartree): -423.04555
Free energy at 298.15 K (Hartree): -423.089766
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1880.1255230571
Atomization energy at 298.15 K (kcal/mol): -1891.3830345171
Atomization enthalpy at 298.15 K (kcal/mol): -1902.051942535
Atomization free energy at 298.15 K (kcal/mol): -1752.138787417