Molecule SMILES: CC(=O)C1(O)CCC1O
Rotational constants A, B, C (GHz): 2.17927, 1.51378, 1.29913
Dipole moment mu (Debye): 3.5713
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1099.1239
Zero-point vibrational energy (Hartree): 0.156419
Internal energy at 0 K (Hartree): -460.170087
Internal energy at 298.15 K (Hartree): -460.160463
Enthalpy at 298.15 K (Hartree): -460.159519
Free energy at 298.15 K (Hartree): -460.204582
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1815.3760068921
Atomization energy at 298.15 K (kcal/mol): -1826.223127466
Atomization enthalpy at 298.15 K (kcal/mol): -1836.892035484
Atomization free energy at 298.15 K (kcal/mol): -1687.254984326