Molecule SMILES: CC1CC2=CCOCC12
Rotational constants A, B, C (GHz): 2.96212, 1.3963, 1.13831
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1154.911
Zero-point vibrational energy (Hartree): 0.184297
Internal energy at 0 K (Hartree): -387.07987
Internal energy at 298.15 K (Hartree): -387.071826
Enthalpy at 298.15 K (Hartree): -387.070881
Free energy at 298.15 K (Hartree): -387.112166
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -2031.7731130511
Atomization energy at 298.15 K (kcal/mol): -2045.3900583511
Atomization enthalpy at 298.15 K (kcal/mol): -2057.24433087
Atomization free energy at 298.15 K (kcal/mol): -1889.4132837661