Molecule SMILES: CC(O)C(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.11265, 1.28919, 1.13169
Dipole moment mu (Debye): 1.4682
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1296.5661
Zero-point vibrational energy (Hartree): 0.226878
Internal energy at 0 K (Hartree): -389.484981
Internal energy at 298.15 K (Hartree): -389.474151
Enthalpy at 298.15 K (Hartree): -389.473207
Free energy at 298.15 K (Hartree): -389.519921
Heat capacity at 298.15 K (cal/mol K): 41.66
Atomization energy at 0 K (kcal/mol): -2285.2986717221
Atomization energy at 298.15 K (kcal/mol): -2300.721587924
Atomization enthalpy at 298.15 K (kcal/mol): -2314.948471972
Atomization free energy at 298.15 K (kcal/mol): -2117.856052689