Molecule SMILES: CC(O)C1CCC1(C)C
Rotational constants A, B, C (GHz): 2.24077, 1.26972, 1.02121
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1343.1449
Zero-point vibrational energy (Hartree): 0.226997
Internal energy at 0 K (Hartree): -389.493494
Internal energy at 298.15 K (Hartree): -389.482827
Enthalpy at 298.15 K (Hartree): -389.481883
Free energy at 298.15 K (Hartree): -389.528393
Heat capacity at 298.15 K (cal/mol K): 40.992
Atomization energy at 0 K (kcal/mol): -2290.640655839
Atomization energy at 298.15 K (kcal/mol): -2306.165856008
Atomization enthalpy at 298.15 K (kcal/mol): -2320.392740056
Atomization free energy at 298.15 K (kcal/mol): -2123.172308937