Molecule SMILES: CC1COCC(C)C1
Rotational constants A, B, C (GHz): 3.07603, 1.62685, 1.14858
Dipole moment mu (Debye): 1.2979
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1114.4025
Zero-point vibrational energy (Hartree): 0.201475
Internal energy at 0 K (Hartree): -350.228072
Internal energy at 298.15 K (Hartree): -350.219648
Enthalpy at 298.15 K (Hartree): -350.218704
Free energy at 298.15 K (Hartree): -350.260359
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -2028.276632903
Atomization energy at 298.15 K (kcal/mol): -2042.543050018
Atomization enthalpy at 298.15 K (kcal/mol): -2054.99157356
Atomization free energy at 298.15 K (kcal/mol): -1881.66731267