Molecule SMILES: CCOC1CCCC1C
Rotational constants A, B, C (GHz): 2.2901, 1.1314, 0.90573
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1467.3646
Zero-point vibrational energy (Hartree): 0.228973
Internal energy at 0 K (Hartree): -389.511405
Internal energy at 298.15 K (Hartree): -389.501027
Enthalpy at 298.15 K (Hartree): -389.500083
Free energy at 298.15 K (Hartree): -389.547689
Heat capacity at 298.15 K (cal/mol K): 38.063
Atomization energy at 0 K (kcal/mol): -2301.8799695381
Atomization energy at 298.15 K (kcal/mol): -2317.5865198081
Atomization enthalpy at 298.15 K (kcal/mol): -2331.813403856
Atomization free energy at 298.15 K (kcal/mol): -2135.280722601