Molecule SMILES: CC12CC3(CC3)C1C2O
Rotational constants A, B, C (GHz): 2.59776, 1.45968, 1.13918
Dipole moment mu (Debye): 1.6339
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1166.3353
Zero-point vibrational energy (Hartree): 0.181176
Internal energy at 0 K (Hartree): -387.046181
Internal energy at 298.15 K (Hartree): -387.036982
Enthalpy at 298.15 K (Hartree): -387.036038
Free energy at 298.15 K (Hartree): -387.079785
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -2010.6329623501
Atomization energy at 298.15 K (kcal/mol): -2023.5251347551
Atomization enthalpy at 298.15 K (kcal/mol): -2035.380034783
Atomization free energy at 298.15 K (kcal/mol): -1869.0939148371