Molecule SMILES: CC12CC3C=CC1C23O
Rotational constants A, B, C (GHz): 2.47309, 1.74536, 1.53325
Dipole moment mu (Debye): 0.6931
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 984.8452
Zero-point vibrational energy (Hartree): 0.159759
Internal energy at 0 K (Hartree): -385.864816
Internal energy at 298.15 K (Hartree): -385.857041
Enthalpy at 298.15 K (Hartree): -385.856097
Free energy at 298.15 K (Hartree): -385.896366
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1897.1674124791
Atomization energy at 298.15 K (kcal/mol): -1909.1760522121
Atomization enthalpy at 298.15 K (kcal/mol): -1919.84496023
Atomization free energy at 298.15 K (kcal/mol): -1767.7104232521