Molecule SMILES: CC1CC23CC(C2)C13O
Rotational constants A, B, C (GHz): 2.57966, 1.65878, 1.43368
Dipole moment mu (Debye): 0.8986
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1037.9009
Zero-point vibrational energy (Hartree): 0.182319
Internal energy at 0 K (Hartree): -386.969943
Internal energy at 298.15 K (Hartree): -386.961735
Enthalpy at 298.15 K (Hartree): -386.960791
Free energy at 298.15 K (Hartree): -387.001924
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1962.7929312081
Atomization energy at 298.15 K (kcal/mol): -1976.3069650321
Atomization enthalpy at 298.15 K (kcal/mol): -1988.16186506
Atomization free energy at 298.15 K (kcal/mol): -1820.235436588