Molecule SMILES: Cc1cocc1OC=O
Rotational constants A, B, C (GHz): 3.14188, 1.13882, 0.86183
Dipole moment mu (Debye): 3.0944
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1268.5777
Zero-point vibrational energy (Hartree): 0.111569
Internal energy at 0 K (Hartree): -457.807882
Internal energy at 298.15 K (Hartree): -457.799522
Enthalpy at 298.15 K (Hartree): -457.798577
Free energy at 298.15 K (Hartree): -457.841775
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1588.7743493751
Atomization energy at 298.15 K (kcal/mol): -1596.8604303491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.1567268381
Atomization free energy at 298.15 K (kcal/mol): -1487.0174899351