Molecule SMILES: CCC(O)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.94683, 0.92745, 0.92224
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1377.079
Zero-point vibrational energy (Hartree): 0.158999
Internal energy at 0 K (Hartree): -423.057427
Internal energy at 298.15 K (Hartree): -423.048366
Enthalpy at 298.15 K (Hartree): -423.047422
Free energy at 298.15 K (Hartree): -423.091863
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1881.3566957151
Atomization energy at 298.15 K (kcal/mol): -1892.557731365
Atomization enthalpy at 298.15 K (kcal/mol): -1903.226639383
Atomization free energy at 298.15 K (kcal/mol): -1753.45467379