Molecule SMILES: CCC1OC11COC1=O
Rotational constants A, B, C (GHz): 3.83624, 0.97316, 0.87015
Dipole moment mu (Debye): 4.4301
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1354.538
Zero-point vibrational energy (Hartree): 0.134488
Internal energy at 0 K (Hartree): -458.966256
Internal energy at 298.15 K (Hartree): -458.957604
Enthalpy at 298.15 K (Hartree): -458.95666
Free energy at 298.15 K (Hartree): -459.000192
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1687.8128398271
Atomization energy at 298.15 K (kcal/mol): -1697.492793661
Atomization enthalpy at 298.15 K (kcal/mol): -1706.975709669
Atomization free energy at 298.15 K (kcal/mol): -1572.7120015021