Molecule SMILES: CC(C)C(C)(O)C1CC1
Rotational constants A, B, C (GHz): 2.46684, 1.14829, 1.05273
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1351.8618
Zero-point vibrational energy (Hartree): 0.22662
Internal energy at 0 K (Hartree): -389.482526
Internal energy at 298.15 K (Hartree): -389.47158
Enthalpy at 298.15 K (Hartree): -389.470636
Free energy at 298.15 K (Hartree): -389.518119
Heat capacity at 298.15 K (cal/mol K): 41.942
Atomization energy at 0 K (kcal/mol): -2283.7581371271
Atomization energy at 298.15 K (kcal/mol): -2299.1082622851
Atomization enthalpy at 298.15 K (kcal/mol): -2313.335146333
Atomization free energy at 298.15 K (kcal/mol): -2116.7252814711