Molecule SMILES: CC1OC11CCC1(C)C
Rotational constants A, B, C (GHz): 2.54073, 1.26351, 1.18408
Dipole moment mu (Debye): 1.6663
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1241.6878
Zero-point vibrational energy (Hartree): 0.20334
Internal energy at 0 K (Hartree): -388.27978
Internal energy at 298.15 K (Hartree): -388.26982
Enthalpy at 298.15 K (Hartree): -388.268876
Free energy at 298.15 K (Hartree): -388.313959
Heat capacity at 298.15 K (cal/mol K): 38.132
Atomization energy at 0 K (kcal/mol): -2156.8758173271
Atomization energy at 298.15 K (kcal/mol): -2171.067560871
Atomization enthalpy at 298.15 K (kcal/mol): -2184.108452909
Atomization free energy at 298.15 K (kcal/mol): -2002.326625717