Molecule SMILES: CC1OC(C)C2(C)CC12
Rotational constants A, B, C (GHz): 2.41951, 1.50764, 1.12879
Dipole moment mu (Debye): 1.358
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1211.5017
Zero-point vibrational energy (Hartree): 0.205136
Internal energy at 0 K (Hartree): -388.305995
Internal energy at 298.15 K (Hartree): -388.296583
Enthalpy at 298.15 K (Hartree): -388.295639
Free energy at 298.15 K (Hartree): -388.339388
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -2173.325965762
Atomization energy at 298.15 K (kcal/mol): -2187.861584238
Atomization enthalpy at 298.15 K (kcal/mol): -2200.902476276
Atomization free energy at 298.15 K (kcal/mol): -2018.283552078