Molecule SMILES: CC1(C)CC2(C)OCC12
Rotational constants A, B, C (GHz): 2.52931, 1.48642, 1.19683
Dipole moment mu (Debye): 1.6574
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1174.607
Zero-point vibrational energy (Hartree): 0.204121
Internal energy at 0 K (Hartree): -388.274311
Internal energy at 298.15 K (Hartree): -388.264857
Enthalpy at 298.15 K (Hartree): -388.263912
Free energy at 298.15 K (Hartree): -388.30823
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -2153.4439706061
Atomization energy at 298.15 K (kcal/mol): -2167.9532337041
Atomization enthalpy at 298.15 K (kcal/mol): -2180.993498233
Atomization free energy at 298.15 K (kcal/mol): -1998.7316266561