Molecule SMILES: C1CC2C3C=CC2C3O1
Rotational constants A, B, C (GHz): 3.66552, 1.61555, 1.47145
Dipole moment mu (Debye): 1.2113
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 949.4887
Zero-point vibrational energy (Hartree): 0.162993
Internal energy at 0 K (Hartree): -385.862659
Internal energy at 298.15 K (Hartree): -385.856251
Enthalpy at 298.15 K (Hartree): -385.855307
Free energy at 298.15 K (Hartree): -385.892995
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1895.8138755661
Atomization energy at 298.15 K (kcal/mol): -1908.6803201021
Atomization enthalpy at 298.15 K (kcal/mol): -1919.34922812
Atomization free energy at 298.15 K (kcal/mol): -1765.5950904131