Molecule SMILES: CC1=CCOC1OC=O
Rotational constants A, B, C (GHz): 2.80189, 1.1664, 0.89177
Dipole moment mu (Debye): 4.5426
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1289.9915
Zero-point vibrational energy (Hartree): 0.134532
Internal energy at 0 K (Hartree): -458.998568
Internal energy at 298.15 K (Hartree): -458.989737
Enthalpy at 298.15 K (Hartree): -458.988793
Free energy at 298.15 K (Hartree): -459.033006
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1708.0889106351
Atomization energy at 298.15 K (kcal/mol): -1717.656540358
Atomization enthalpy at 298.15 K (kcal/mol): -1727.139456366
Atomization free energy at 298.15 K (kcal/mol): -1593.303081828