Molecule SMILES: CC1COCC(C)O1
Rotational constants A, B, C (GHz): 3.01672, 1.82946, 1.22791
Dipole moment mu (Debye): 0.32
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1032.9658
Zero-point vibrational energy (Hartree): 0.17724
Internal energy at 0 K (Hartree): -386.151577
Internal energy at 298.15 K (Hartree): -386.143361
Enthalpy at 298.15 K (Hartree): -386.142417
Free energy at 298.15 K (Hartree): -386.183738
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1843.942099099
Atomization energy at 298.15 K (kcal/mol): -1856.561305089
Atomization enthalpy at 298.15 K (kcal/mol): -1867.823836621
Atomization free energy at 298.15 K (kcal/mol): -1710.368650832