Molecule SMILES: OC(C=O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.56031, 0.96513, 0.94643
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1291.2047
Zero-point vibrational energy (Hartree): 0.134427
Internal energy at 0 K (Hartree): -458.965187
Internal energy at 298.15 K (Hartree): -458.956401
Enthalpy at 298.15 K (Hartree): -458.955457
Free energy at 298.15 K (Hartree): -459.000011
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1687.1420327061
Atomization energy at 298.15 K (kcal/mol): -1696.737900334
Atomization enthalpy at 298.15 K (kcal/mol): -1706.220816342
Atomization free energy at 298.15 K (kcal/mol): -1572.598422373