Molecule SMILES: CCC1CCCOC1C
Rotational constants A, B, C (GHz): 2.44651, 1.20999, 0.94323
Dipole moment mu (Debye): 1.2956
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1388.2992
Zero-point vibrational energy (Hartree): 0.230073
Internal energy at 0 K (Hartree): -389.512344
Internal energy at 298.15 K (Hartree): -389.502622
Enthalpy at 298.15 K (Hartree): -389.501677
Free energy at 298.15 K (Hartree): -389.546547
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -2302.469200489
Atomization energy at 298.15 K (kcal/mol): -2318.5873966631
Atomization enthalpy at 298.15 K (kcal/mol): -2332.813653202
Atomization free energy at 298.15 K (kcal/mol): -2134.564107323