Molecule SMILES: OC1COC11CCC1=O
Rotational constants A, B, C (GHz): 2.49643, 1.47244, 1.23818
Dipole moment mu (Debye): 3.5257
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1068.3109
Zero-point vibrational energy (Hartree): 0.133972
Internal energy at 0 K (Hartree): -458.940779
Internal energy at 298.15 K (Hartree): -458.93201
Enthalpy at 298.15 K (Hartree): -458.931066
Free energy at 298.15 K (Hartree): -458.975159
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1671.8257930341
Atomization energy at 298.15 K (kcal/mol): -1681.432328315
Atomization enthalpy at 298.15 K (kcal/mol): -1690.915244323
Atomization free energy at 298.15 K (kcal/mol): -1557.003568705