Molecule SMILES: CC(O)C(C)C1CC1C
Rotational constants A, B, C (GHz): 2.42347, 1.06423, 0.90084
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1462.2177
Zero-point vibrational energy (Hartree): 0.226855
Internal energy at 0 K (Hartree): -389.485705
Internal energy at 298.15 K (Hartree): -389.474642
Enthalpy at 298.15 K (Hartree): -389.473697
Free energy at 298.15 K (Hartree): -389.521631
Heat capacity at 298.15 K (cal/mol K): 41.507
Atomization energy at 0 K (kcal/mol): -2285.752988238
Atomization energy at 298.15 K (kcal/mol): -2301.029694843
Atomization enthalpy at 298.15 K (kcal/mol): -2315.255951382
Atomization free energy at 298.15 K (kcal/mol): -2118.929093079