Molecule SMILES: CC(O)CCC1(C)CC1
Rotational constants A, B, C (GHz): 3.31675, 0.70781, 0.69385
Dipole moment mu (Debye): 1.3915
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1814.2501
Zero-point vibrational energy (Hartree): 0.226812
Internal energy at 0 K (Hartree): -389.488491
Internal energy at 298.15 K (Hartree): -389.477508
Enthalpy at 298.15 K (Hartree): -389.476564
Free energy at 298.15 K (Hartree): -389.524884
Heat capacity at 298.15 K (cal/mol K): 41.128
Atomization energy at 0 K (kcal/mol): -2287.5012283121
Atomization energy at 298.15 K (kcal/mol): -2302.828135637
Atomization enthalpy at 298.15 K (kcal/mol): -2317.055019685
Atomization free energy at 298.15 K (kcal/mol): -2120.970379856