Molecule SMILES: CC1=CCOCC1=O
Rotational constants A, B, C (GHz): 3.18061, 2.08505, 1.31272
Dipole moment mu (Debye): 3.0065
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 913.6645
Zero-point vibrational energy (Hartree): 0.130467
Internal energy at 0 K (Hartree): -383.768567
Internal energy at 298.15 K (Hartree): -383.761025
Enthalpy at 298.15 K (Hartree): -383.760081
Free energy at 298.15 K (Hartree): -383.800457
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1604.2851168371
Atomization energy at 298.15 K (kcal/mol): -1613.7730529171
Atomization enthalpy at 298.15 K (kcal/mol): -1622.663600429
Atomization free energy at 298.15 K (kcal/mol): -1497.283537175