Molecule SMILES: CCC(=O)OC1CC1
Rotational constants A, B, C (GHz): 6.25157, 1.00949, 0.9403
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1286.5312
Zero-point vibrational energy (Hartree): 0.151883
Internal energy at 0 K (Hartree): -384.965332
Internal energy at 298.15 K (Hartree): -384.956428
Enthalpy at 298.15 K (Hartree): -384.955484
Free energy at 298.15 K (Hartree): -385.000366
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1727.414305308
Atomization energy at 298.15 K (kcal/mol): -1737.824679618
Atomization enthalpy at 298.15 K (kcal/mol): -1747.90121914
Atomization free energy at 298.15 K (kcal/mol): -1609.01465217