Molecule SMILES: CC(O)C1=CCOC1C
Rotational constants A, B, C (GHz): 2.50738, 1.26167, 0.96228
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1300.3299
Zero-point vibrational energy (Hartree): 0.181203
Internal energy at 0 K (Hartree): -424.234687
Internal energy at 298.15 K (Hartree): -424.224941
Enthalpy at 298.15 K (Hartree): -424.223996
Free energy at 298.15 K (Hartree): -424.269588
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1992.2463211411
Atomization energy at 298.15 K (kcal/mol): -2004.7946186141
Atomization enthalpy at 298.15 K (kcal/mol): -2016.648891133
Atomization free energy at 298.15 K (kcal/mol): -1851.2651291291