Molecule SMILES: OCC(O)C1=COC=C1
Rotational constants A, B, C (GHz): 4.16043, 0.95869, 0.80373
Dipole moment mu (Debye): 1.8252
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1359.0515
Zero-point vibrational energy (Hartree): 0.136406
Internal energy at 0 K (Hartree): -458.976906
Internal energy at 298.15 K (Hartree): -458.968522
Enthalpy at 298.15 K (Hartree): -458.967578
Free energy at 298.15 K (Hartree): -459.010595
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1694.4958106771
Atomization energy at 298.15 K (kcal/mol): -1704.343936923
Atomization enthalpy at 298.15 K (kcal/mol): -1713.826852931
Atomization free energy at 298.15 K (kcal/mol): -1579.239977629