Molecule SMILES: CC12CC3C(C1)C3OC2
Rotational constants A, B, C (GHz): 2.74852, 1.80487, 1.55072
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 971.4242
Zero-point vibrational energy (Hartree): 0.185489
Internal energy at 0 K (Hartree): -387.10084
Internal energy at 298.15 K (Hartree): -387.093467
Enthalpy at 298.15 K (Hartree): -387.092523
Free energy at 298.15 K (Hartree): -387.132154
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -2044.9319767811
Atomization energy at 298.15 K (kcal/mol): -2058.9699806201
Atomization enthalpy at 298.15 K (kcal/mol): -2070.824880648
Atomization free energy at 298.15 K (kcal/mol): -1901.9559336581