Molecule SMILES: OCC1(O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.50498, 1.50918, 1.31656
Dipole moment mu (Debye): 3.0191
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1033.849
Zero-point vibrational energy (Hartree): 0.135166
Internal energy at 0 K (Hartree): -458.940471
Internal energy at 298.15 K (Hartree): -458.932137
Enthalpy at 298.15 K (Hartree): -458.931192
Free energy at 298.15 K (Hartree): -458.97324
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1671.6325202621
Atomization energy at 298.15 K (kcal/mol): -1681.512021958
Atomization enthalpy at 298.15 K (kcal/mol): -1690.994310457
Atomization free energy at 298.15 K (kcal/mol): -1555.799378934