Molecule SMILES: CCC(O)(CO)C1CC1
Rotational constants A, B, C (GHz): 1.89113, 1.5384, 1.04619
Dipole moment mu (Debye): 1.8799
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1267.2749
Zero-point vibrational energy (Hartree): 0.204365
Internal energy at 0 K (Hartree): -425.413734
Internal energy at 298.15 K (Hartree): -425.403458
Enthalpy at 298.15 K (Hartree): -425.402514
Free energy at 298.15 K (Hartree): -425.448512
Heat capacity at 298.15 K (cal/mol K): 39.252
Atomization energy at 0 K (kcal/mol): -2104.25730515
Atomization energy at 298.15 K (kcal/mol): -2118.250128341
Atomization enthalpy at 298.15 K (kcal/mol): -2131.291020379
Atomization free energy at 298.15 K (kcal/mol): -1949.827967759