Molecule SMILES: CCC1CCCOC1
Rotational constants A, B, C (GHz): 3.96693, 1.32263, 1.06937
Dipole moment mu (Debye): 1.339
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1177.8341
Zero-point vibrational energy (Hartree): 0.202151
Internal energy at 0 K (Hartree): -350.22412
Internal energy at 298.15 K (Hartree): -350.215814
Enthalpy at 298.15 K (Hartree): -350.21487
Free energy at 298.15 K (Hartree): -350.256766
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -2025.7967173351
Atomization energy at 298.15 K (kcal/mol): -2040.1371805121
Atomization enthalpy at 298.15 K (kcal/mol): -2052.585704054
Atomization free energy at 298.15 K (kcal/mol): -1879.4126728331