Molecule SMILES: CC(C)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.31436, 1.24343, 1.16419
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1186.6919
Zero-point vibrational energy (Hartree): 0.198556
Internal energy at 0 K (Hartree): -350.196543
Internal energy at 298.15 K (Hartree): -350.186753
Enthalpy at 298.15 K (Hartree): -350.185809
Free energy at 298.15 K (Hartree): -350.231034
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -2008.4919016421
Atomization energy at 298.15 K (kcal/mol): -2021.9011414631
Atomization enthalpy at 298.15 K (kcal/mol): -2034.349665005
Atomization free energy at 298.15 K (kcal/mol): -1863.2656112451