Molecule SMILES: CCOCC1CC=CC1
Rotational constants A, B, C (GHz): 4.26992, 0.74609, 0.69412
Dipole moment mu (Debye): 0.8032
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1730.6159
Zero-point vibrational energy (Hartree): 0.205815
Internal energy at 0 K (Hartree): -388.300717
Internal energy at 298.15 K (Hartree): -388.291004
Enthalpy at 298.15 K (Hartree): -388.29006
Free energy at 298.15 K (Hartree): -388.336378
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -2170.0139732601
Atomization energy at 298.15 K (kcal/mol): -2184.360711527
Atomization enthalpy at 298.15 K (kcal/mol): -2197.401603565
Atomization free energy at 298.15 K (kcal/mol): -2016.394749988