Molecule SMILES: CC(C=O)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.20901, 1.31335, 1.11164
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1225.2387
Zero-point vibrational energy (Hartree): 0.179782
Internal energy at 0 K (Hartree): -424.226921
Internal energy at 298.15 K (Hartree): -424.216872
Enthalpy at 298.15 K (Hartree): -424.215928
Free energy at 298.15 K (Hartree): -424.262696
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -1987.3730862471
Atomization energy at 298.15 K (kcal/mol): -1999.731248493
Atomization enthalpy at 298.15 K (kcal/mol): -2011.586148521
Atomization free energy at 298.15 K (kcal/mol): -1846.940337101