Molecule SMILES: OC1C2C(O)CCC12O
Rotational constants A, B, C (GHz): 2.54021, 1.49201, 1.30393
Dipole moment mu (Debye): 1.766
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1053.6313
Zero-point vibrational energy (Hartree): 0.159449
Internal energy at 0 K (Hartree): -460.148954
Internal energy at 298.15 K (Hartree): -460.140401
Enthalpy at 298.15 K (Hartree): -460.139457
Free energy at 298.15 K (Hartree): -460.18146
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1802.1148591951
Atomization energy at 298.15 K (kcal/mol): -1813.634041908
Atomization enthalpy at 298.15 K (kcal/mol): -1824.302949926
Atomization free energy at 298.15 K (kcal/mol): -1672.7457212281