Molecule SMILES: CC(O)CC1=CCOC1
Rotational constants A, B, C (GHz): 3.77988, 0.83377, 0.77746
Dipole moment mu (Debye): 0.8577
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1530.7024
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -424.228084
Internal energy at 298.15 K (Hartree): -424.218349
Enthalpy at 298.15 K (Hartree): -424.217405
Free energy at 298.15 K (Hartree): -424.263572
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1988.1028792141
Atomization energy at 298.15 K (kcal/mol): -2000.658079286
Atomization enthalpy at 298.15 K (kcal/mol): -2012.512979314
Atomization free energy at 298.15 K (kcal/mol): -1847.490034985