Molecule SMILES: CCC1(CO)CC(=O)O1
Rotational constants A, B, C (GHz): 2.1144, 1.41396, 1.04715
Dipole moment mu (Debye): 3.7641
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1215.8593
Zero-point vibrational energy (Hartree): 0.157718
Internal energy at 0 K (Hartree): -460.197279
Internal energy at 298.15 K (Hartree): -460.187929
Enthalpy at 298.15 K (Hartree): -460.186985
Free energy at 298.15 K (Hartree): -460.231634
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1832.4392316201
Atomization energy at 298.15 K (kcal/mol): -1843.45828966
Atomization enthalpy at 298.15 K (kcal/mol): -1854.127197678
Atomization free energy at 298.15 K (kcal/mol): -1704.230357794