Molecule SMILES: CCC(CO)C1CCC1
Rotational constants A, B, C (GHz): 2.05105, 1.11948, 0.7742
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1560.7557
Zero-point vibrational energy (Hartree): 0.228323
Internal energy at 0 K (Hartree): -389.480127
Internal energy at 298.15 K (Hartree): -389.46948
Enthalpy at 298.15 K (Hartree): -389.468536
Free energy at 298.15 K (Hartree): -389.516219
Heat capacity at 298.15 K (cal/mol K): 39.248
Atomization energy at 0 K (kcal/mol): -2282.252743036
Atomization energy at 298.15 K (kcal/mol): -2297.790493385
Atomization enthalpy at 298.15 K (kcal/mol): -2312.017377433
Atomization free energy at 298.15 K (kcal/mol): -2115.533014371