Molecule SMILES: CC12CCC1(C)OCC2
Rotational constants A, B, C (GHz): 1.92865, 1.8447, 1.55697
Dipole moment mu (Debye): 1.2977
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1068.8986
Zero-point vibrational energy (Hartree): 0.206035
Internal energy at 0 K (Hartree): -388.30436
Internal energy at 298.15 K (Hartree): -388.295498
Enthalpy at 298.15 K (Hartree): -388.294554
Free energy at 298.15 K (Hartree): -388.337217
Heat capacity at 298.15 K (cal/mol K): 35.53
Atomization energy at 0 K (kcal/mol): -2172.299988547
Atomization energy at 298.15 K (kcal/mol): -2187.1807369731
Atomization enthalpy at 298.15 K (kcal/mol): -2200.221629011
Atomization free energy at 298.15 K (kcal/mol): -2016.9212300391