Molecule SMILES: CCC(O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.81568, 0.89549, 0.76969
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1524.9458
Zero-point vibrational energy (Hartree): 0.181589
Internal energy at 0 K (Hartree): -424.228512
Internal energy at 298.15 K (Hartree): -424.218728
Enthalpy at 298.15 K (Hartree): -424.217783
Free energy at 298.15 K (Hartree): -424.263922
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1988.3714530661
Atomization energy at 298.15 K (kcal/mol): -2000.895905197
Atomization enthalpy at 298.15 K (kcal/mol): -2012.750177716
Atomization free energy at 298.15 K (kcal/mol): -1847.709663135