Molecule SMILES: CC1C=CCOCC1O
Rotational constants A, B, C (GHz): 2.26993, 1.5355, 1.06689
Dipole moment mu (Debye): 0.2777
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1187.5715
Zero-point vibrational energy (Hartree): 0.183048
Internal energy at 0 K (Hartree): -424.219669
Internal energy at 298.15 K (Hartree): -424.210585
Enthalpy at 298.15 K (Hartree): -424.209641
Free energy at 298.15 K (Hartree): -424.253486
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1982.8223909791
Atomization energy at 298.15 K (kcal/mol): -1995.78609941
Atomization enthalpy at 298.15 K (kcal/mol): -2007.640999438
Atomization free energy at 298.15 K (kcal/mol): -1841.1609792111