Molecule SMILES: CC1=CCc2c1coc2
Rotational constants A, B, C (GHz): 3.10237, 1.58902, 1.06459
Dipole moment mu (Debye): 1.1174
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1097.0051
Zero-point vibrational energy (Hartree): 0.137913
Internal energy at 0 K (Hartree): -384.732793
Internal energy at 298.15 K (Hartree): -384.725527
Enthalpy at 298.15 K (Hartree): -384.724583
Free energy at 298.15 K (Hartree): -384.76429
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1814.6644116861
Atomization energy at 298.15 K (kcal/mol): -1825.2153480121
Atomization enthalpy at 298.15 K (kcal/mol): -1834.69826402
Atomization free energy at 298.15 K (kcal/mol): -1698.5451262541