Molecule SMILES: CC1CCCOC1C
Rotational constants A, B, C (GHz): 2.70952, 2.0133, 1.43176
Dipole moment mu (Debye): 1.1561
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 987.3607
Zero-point vibrational energy (Hartree): 0.20175
Internal energy at 0 K (Hartree): -350.227839
Internal energy at 298.15 K (Hartree): -350.21956
Enthalpy at 298.15 K (Hartree): -350.218616
Free energy at 298.15 K (Hartree): -350.259842
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -2028.1304233061
Atomization energy at 298.15 K (kcal/mol): -2042.4878292261
Atomization enthalpy at 298.15 K (kcal/mol): -2054.936352768
Atomization free energy at 298.15 K (kcal/mol): -1881.342890517