Molecule SMILES: CC(O)C1=CCCOC1
Rotational constants A, B, C (GHz): 3.13888, 1.0509, 0.94714
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1346.3829
Zero-point vibrational energy (Hartree): 0.182577
Internal energy at 0 K (Hartree): -424.231264
Internal energy at 298.15 K (Hartree): -424.222
Enthalpy at 298.15 K (Hartree): -424.221056
Free energy at 298.15 K (Hartree): -424.26539
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1990.0983578341
Atomization energy at 298.15 K (kcal/mol): -2002.949114645
Atomization enthalpy at 298.15 K (kcal/mol): -2014.804014673
Atomization free energy at 298.15 K (kcal/mol): -1848.6308463471