Molecule SMILES: CC1=CC2CC3C2C13O
Rotational constants A, B, C (GHz): 2.58238, 1.88213, 1.33672
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1006.4529
Zero-point vibrational energy (Hartree): 0.159537
Internal energy at 0 K (Hartree): -385.862413
Internal energy at 298.15 K (Hartree): -385.854625
Enthalpy at 298.15 K (Hartree): -385.853681
Free energy at 298.15 K (Hartree): -385.894068
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1895.6595083521
Atomization energy at 298.15 K (kcal/mol): -1907.6599904681
Atomization enthalpy at 298.15 K (kcal/mol): -1918.328898486
Atomization free energy at 298.15 K (kcal/mol): -1766.2684075701