Molecule SMILES: CC12C3OC1C1CC3C21
Rotational constants A, B, C (GHz): 3.09336, 1.87138, 1.71187
Dipole moment mu (Debye): 1.704
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 898.6113
Zero-point vibrational energy (Hartree): 0.161136
Internal energy at 0 K (Hartree): -385.821769
Internal energy at 298.15 K (Hartree): -385.815172
Enthalpy at 298.15 K (Hartree): -385.814228
Free energy at 298.15 K (Hartree): -385.852257
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1870.1550325561
Atomization energy at 298.15 K (kcal/mol): -1882.902877891
Atomization enthalpy at 298.15 K (kcal/mol): -1893.571785909
Atomization free energy at 298.15 K (kcal/mol): -1740.031628771