Molecule SMILES: CC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.92247, 1.51896, 1.40168
Dipole moment mu (Debye): 1.8305
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 956.2622
Zero-point vibrational energy (Hartree): 0.152748
Internal energy at 0 K (Hartree): -347.756443
Internal energy at 298.15 K (Hartree): -347.748919
Enthalpy at 298.15 K (Hartree): -347.747975
Free energy at 298.15 K (Hartree): -347.787848
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1733.01043057
Atomization energy at 298.15 K (kcal/mol): -1744.2873948091
Atomization enthalpy at 298.15 K (kcal/mol): -1754.363934331
Atomization free energy at 298.15 K (kcal/mol): -1612.5895709431