Molecule SMILES: CC(CO)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.52965, 0.95304, 0.82786
Dipole moment mu (Debye): 1.3733
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1555.7073
Zero-point vibrational energy (Hartree): 0.226277
Internal energy at 0 K (Hartree): -389.486148
Internal energy at 298.15 K (Hartree): -389.474869
Enthalpy at 298.15 K (Hartree): -389.473924
Free energy at 298.15 K (Hartree): -389.522223
Heat capacity at 298.15 K (cal/mol K): 41.921
Atomization energy at 0 K (kcal/mol): -2286.0309747251
Atomization energy at 298.15 K (kcal/mol): -2301.172139386
Atomization enthalpy at 298.15 K (kcal/mol): -2315.398395925
Atomization free energy at 298.15 K (kcal/mol): -2119.300578407