Molecule SMILES: CC12CCC(C)(C1)OC2
Rotational constants A, B, C (GHz): 2.92452, 1.44639, 1.33604
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1114.7313
Zero-point vibrational energy (Hartree): 0.206996
Internal energy at 0 K (Hartree): -388.32336
Internal energy at 298.15 K (Hartree): -388.314853
Enthalpy at 298.15 K (Hartree): -388.313909
Free energy at 298.15 K (Hartree): -388.355535
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -2184.222659547
Atomization energy at 298.15 K (kcal/mol): -2199.3261736681
Atomization enthalpy at 298.15 K (kcal/mol): -2212.367065706
Atomization free energy at 298.15 K (kcal/mol): -2028.415939901