Molecule SMILES: O=CCC1CCOC1
Rotational constants A, B, C (GHz): 5.24981, 1.08857, 0.95631
Dipole moment mu (Debye): 3.0372
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1193.1387
Zero-point vibrational energy (Hartree): 0.153582
Internal energy at 0 K (Hartree): -384.952872
Internal energy at 298.15 K (Hartree): -384.944557
Enthalpy at 298.15 K (Hartree): -384.943613
Free energy at 298.15 K (Hartree): -384.987558
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1719.5955431681
Atomization energy at 298.15 K (kcal/mol): -1730.3755202791
Atomization enthalpy at 298.15 K (kcal/mol): -1740.452059801
Atomization free energy at 298.15 K (kcal/mol): -1600.977516898