Molecule SMILES: CC1CC2(C)OCC12C
Rotational constants A, B, C (GHz): 2.18339, 1.50988, 1.37812
Dipole moment mu (Debye): 1.7705
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1147.8607
Zero-point vibrational energy (Hartree): 0.204026
Internal energy at 0 K (Hartree): -388.277188
Internal energy at 298.15 K (Hartree): -388.267493
Enthalpy at 298.15 K (Hartree): -388.266549
Free energy at 298.15 K (Hartree): -388.311284
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -2155.2493139991
Atomization energy at 298.15 K (kcal/mol): -2169.6073474281
Atomization enthalpy at 298.15 K (kcal/mol): -2182.648239466
Atomization free energy at 298.15 K (kcal/mol): -2000.6480391421