Molecule SMILES: CC1OCC=C(C)C1C
Rotational constants A, B, C (GHz): 2.26311, 1.49414, 1.06272
Dipole moment mu (Debye): 1.2155
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1252.8385
Zero-point vibrational energy (Hartree): 0.205333
Internal energy at 0 K (Hartree): -388.313774
Internal energy at 298.15 K (Hartree): -388.304128
Enthalpy at 298.15 K (Hartree): -388.303184
Free energy at 298.15 K (Hartree): -388.347558
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -2178.2073582731
Atomization energy at 298.15 K (kcal/mol): -2192.596139643
Atomization enthalpy at 298.15 K (kcal/mol): -2205.637031681
Atomization free energy at 298.15 K (kcal/mol): -2023.410300608