Molecule SMILES: CC1COC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.66328, 1.2461, 1.16891
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1237.729
Zero-point vibrational energy (Hartree): 0.204585
Internal energy at 0 K (Hartree): -388.270585
Internal energy at 298.15 K (Hartree): -388.260898
Enthalpy at 298.15 K (Hartree): -388.259954
Free energy at 298.15 K (Hartree): -388.305135
Heat capacity at 298.15 K (cal/mol K): 36.841
Atomization energy at 0 K (kcal/mol): -2151.105872072
Atomization energy at 298.15 K (kcal/mol): -2165.468925573
Atomization enthalpy at 298.15 K (kcal/mol): -2178.509817611
Atomization free energy at 298.15 K (kcal/mol): -1996.789486301