Molecule SMILES: CC1CCOCC(C)=C1
Rotational constants A, B, C (GHz): 2.03776, 1.48477, 0.92246
Dipole moment mu (Debye): 1.1149
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1351.0292
Zero-point vibrational energy (Hartree): 0.206185
Internal energy at 0 K (Hartree): -388.301164
Internal energy at 298.15 K (Hartree): -388.291808
Enthalpy at 298.15 K (Hartree): -388.290863
Free energy at 298.15 K (Hartree): -388.335067
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -2170.2944697831
Atomization energy at 298.15 K (kcal/mol): -2184.8652287631
Atomization enthalpy at 298.15 K (kcal/mol): -2197.905493292
Atomization free energy at 298.15 K (kcal/mol): -2015.572085689