Molecule SMILES: CCC1(O)CCC(=O)C1
Rotational constants A, B, C (GHz): 3.02767, 1.10686, 0.9855
Dipole moment mu (Debye): 2.961
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1298.0283
Zero-point vibrational energy (Hartree): 0.181045
Internal energy at 0 K (Hartree): -424.269671
Internal energy at 298.15 K (Hartree): -424.260199
Enthalpy at 298.15 K (Hartree): -424.259254
Free energy at 298.15 K (Hartree): -424.303961
Heat capacity at 298.15 K (cal/mol K): 36.1
Atomization energy at 0 K (kcal/mol): -2014.1990959971
Atomization energy at 298.15 K (kcal/mol): -2026.919330936
Atomization enthalpy at 298.15 K (kcal/mol): -2038.773603455
Atomization free energy at 298.15 K (kcal/mol): -1872.834495986