Molecule SMILES: CCC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.38075, 1.34407, 1.2757
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1103.6605
Zero-point vibrational energy (Hartree): 0.184133
Internal energy at 0 K (Hartree): -387.05556
Internal energy at 298.15 K (Hartree): -387.047937
Enthalpy at 298.15 K (Hartree): -387.046993
Free energy at 298.15 K (Hartree): -387.087593
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -2016.5183692611
Atomization energy at 298.15 K (kcal/mol): -2030.3994958501
Atomization enthalpy at 298.15 K (kcal/mol): -2042.254395878
Atomization free energy at 298.15 K (kcal/mol): -1873.9935051091