Molecule SMILES: CC12CC3C(C=C1)C23O
Rotational constants A, B, C (GHz): 2.14312, 2.07594, 1.62217
Dipole moment mu (Debye): 0.873
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 950.7587
Zero-point vibrational energy (Hartree): 0.15948
Internal energy at 0 K (Hartree): -385.863854
Internal energy at 298.15 K (Hartree): -385.856097
Enthalpy at 298.15 K (Hartree): -385.855153
Free energy at 298.15 K (Hartree): -385.895308
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1896.5637488211
Atomization energy at 298.15 K (kcal/mol): -1908.5836837161
Atomization enthalpy at 298.15 K (kcal/mol): -1919.252591734
Atomization free energy at 298.15 K (kcal/mol): -1767.0465187301