Molecule SMILES: C1OC23CC4CC(C12)C34
Rotational constants A, B, C (GHz): 3.35576, 1.86651, 1.48091
Dipole moment mu (Debye): 1.6476
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 920.9119
Zero-point vibrational energy (Hartree): 0.161897
Internal energy at 0 K (Hartree): -385.818624
Internal energy at 298.15 K (Hartree): -385.812252
Enthalpy at 298.15 K (Hartree): -385.811308
Free energy at 298.15 K (Hartree): -385.848932
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1868.181516751
Atomization energy at 298.15 K (kcal/mol): -1881.070551611
Atomization enthalpy at 298.15 K (kcal/mol): -1891.739459629
Atomization free energy at 298.15 K (kcal/mol): -1737.9451613461