Molecule SMILES: CCC(O)CC1CC1
Rotational constants A, B, C (GHz): 5.51655, 0.92751, 0.84587
Dipole moment mu (Debye): 1.3037
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1433.7794
Zero-point vibrational energy (Hartree): 0.198776
Internal energy at 0 K (Hartree): -350.196575
Internal energy at 298.15 K (Hartree): -350.186822
Enthalpy at 298.15 K (Hartree): -350.185878
Free energy at 298.15 K (Hartree): -350.231726
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -2008.51198193
Atomization energy at 298.15 K (kcal/mol): -2021.944439584
Atomization enthalpy at 298.15 K (kcal/mol): -2034.392963126
Atomization free energy at 298.15 K (kcal/mol): -1863.699847473