Molecule SMILES: COC1CCCC1OC
Rotational constants A, B, C (GHz): 2.16746, 1.32415, 0.94502
Dipole moment mu (Debye): 1.3547
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1362.4786
Zero-point vibrational energy (Hartree): 0.205175
Internal energy at 0 K (Hartree): -425.416878
Internal energy at 298.15 K (Hartree): -425.406714
Enthalpy at 298.15 K (Hartree): -425.40577
Free energy at 298.15 K (Hartree): -425.452758
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -2106.2301934461
Atomization energy at 298.15 K (kcal/mol): -2120.2932976451
Atomization enthalpy at 298.15 K (kcal/mol): -2133.334189683
Atomization free energy at 298.15 K (kcal/mol): -1952.4923709731