Molecule SMILES: CCC12CC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.90469, 1.20724, 1.13867
Dipole moment mu (Debye): 1.4114
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1216.5697
Zero-point vibrational energy (Hartree): 0.181646
Internal energy at 0 K (Hartree): -387.013787
Internal energy at 298.15 K (Hartree): -387.004919
Enthalpy at 298.15 K (Hartree): -387.003975
Free energy at 298.15 K (Hartree): -387.047108
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1990.305435804
Atomization energy at 298.15 K (kcal/mol): -2003.4053136881
Atomization enthalpy at 298.15 K (kcal/mol): -2015.260213716
Atomization free energy at 298.15 K (kcal/mol): -1848.5888032441