Molecule SMILES: CCC1CC(O)C(C)=C1
Rotational constants A, B, C (GHz): 2.90761, 0.9924, 0.79766
Dipole moment mu (Debye): 1.4244
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1528.5788
Zero-point vibrational energy (Hartree): 0.205111
Internal energy at 0 K (Hartree): -388.316033
Internal energy at 298.15 K (Hartree): -388.305945
Enthalpy at 298.15 K (Hartree): -388.305001
Free energy at 298.15 K (Hartree): -388.351135
Heat capacity at 298.15 K (cal/mol K): 37.772
Atomization energy at 0 K (kcal/mol): -2179.6249011041
Atomization energy at 298.15 K (kcal/mol): -2193.7363234961
Atomization enthalpy at 298.15 K (kcal/mol): -2206.777215534
Atomization free energy at 298.15 K (kcal/mol): -2025.6549003011