Molecule SMILES: CC12CC1CC21CCO1
Rotational constants A, B, C (GHz): 2.76144, 1.51167, 1.29643
Dipole moment mu (Debye): 1.3216
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1091.6456
Zero-point vibrational energy (Hartree): 0.182375
Internal energy at 0 K (Hartree): -387.051798
Internal energy at 298.15 K (Hartree): -387.04328
Enthalpy at 298.15 K (Hartree): -387.042336
Free energy at 298.15 K (Hartree): -387.084872
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -2014.1576804031
Atomization energy at 298.15 K (kcal/mol): -2027.4771864371
Atomization enthalpy at 298.15 K (kcal/mol): -2039.332086465
Atomization free energy at 298.15 K (kcal/mol): -1872.2860531201