Molecule SMILES: CC1C(C)=CCC1(C)O
Rotational constants A, B, C (GHz): 2.38237, 1.38399, 1.15171
Dipole moment mu (Debye): 1.0849
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1228.3101
Zero-point vibrational energy (Hartree): 0.203951
Internal energy at 0 K (Hartree): -388.317911
Internal energy at 298.15 K (Hartree): -388.307906
Enthalpy at 298.15 K (Hartree): -388.306961
Free energy at 298.15 K (Hartree): -388.351909
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -2180.803363006
Atomization energy at 298.15 K (kcal/mol): -2194.9668686451
Atomization enthalpy at 298.15 K (kcal/mol): -2208.007133174
Atomization free energy at 298.15 K (kcal/mol): -2026.1405922671