Molecule SMILES: CC(C)CC1OC2CC12
Rotational constants A, B, C (GHz): 3.74021, 0.91484, 0.83012
Dipole moment mu (Debye): 1.6222
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1502.5925
Zero-point vibrational energy (Hartree): 0.204704
Internal energy at 0 K (Hartree): -388.254917
Internal energy at 298.15 K (Hartree): -388.245429
Enthalpy at 298.15 K (Hartree): -388.244485
Free energy at 298.15 K (Hartree): -388.289697
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -2141.27406106
Atomization energy at 298.15 K (kcal/mol): -2155.7619888521
Atomization enthalpy at 298.15 K (kcal/mol): -2168.80288089
Atomization free energy at 298.15 K (kcal/mol): -1987.102002359