Molecule SMILES: C1C2OCCC=CC12
Rotational constants A, B, C (GHz): 3.28124, 2.31449, 1.56651
Dipole moment mu (Debye): 1.1602
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 845.5822
Zero-point vibrational energy (Hartree): 0.155907
Internal energy at 0 K (Hartree): -347.786564
Internal energy at 298.15 K (Hartree): -347.779805
Enthalpy at 298.15 K (Hartree): -347.778861
Free energy at 298.15 K (Hartree): -347.817101
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1751.911629159
Atomization energy at 298.15 K (kcal/mol): -1763.668637783
Atomization enthalpy at 298.15 K (kcal/mol): -1773.745177305
Atomization free energy at 298.15 K (kcal/mol): -1630.94609172