Molecule SMILES: CC1=CCOCC(O)C1
Rotational constants A, B, C (GHz): 2.24857, 1.54924, 1.11249
Dipole moment mu (Debye): 2.0412
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1178.2449
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -424.229941
Internal energy at 298.15 K (Hartree): -424.220986
Enthalpy at 298.15 K (Hartree): -424.220042
Free energy at 298.15 K (Hartree): -424.26362
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1989.2681634271
Atomization energy at 298.15 K (kcal/mol): -2002.312820519
Atomization enthalpy at 298.15 K (kcal/mol): -2014.167720547
Atomization free energy at 298.15 K (kcal/mol): -1847.520155417