Molecule SMILES: CC12CC3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.48706, 1.89873, 1.41761
Dipole moment mu (Debye): 1.3009
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1004.1715
Zero-point vibrational energy (Hartree): 0.184215
Internal energy at 0 K (Hartree): -387.060194
Internal energy at 298.15 K (Hartree): -387.052515
Enthalpy at 298.15 K (Hartree): -387.051571
Free energy at 298.15 K (Hartree): -387.091592
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -2019.4262459671
Atomization energy at 298.15 K (kcal/mol): -2033.2722320521
Atomization enthalpy at 298.15 K (kcal/mol): -2045.12713208
Atomization free energy at 298.15 K (kcal/mol): -1876.5029136001