Molecule SMILES: C1C2CCC3COC1C23
Rotational constants A, B, C (GHz): 2.58292, 2.01569, 1.45852
Dipole moment mu (Debye): 1.5839
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 967.9279
Zero-point vibrational energy (Hartree): 0.187326
Internal energy at 0 K (Hartree): -387.102327
Internal energy at 298.15 K (Hartree): -387.095611
Enthalpy at 298.15 K (Hartree): -387.094666
Free energy at 298.15 K (Hartree): -387.13322
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -2045.8650826641
Atomization energy at 298.15 K (kcal/mol): -2060.3153599161
Atomization enthalpy at 298.15 K (kcal/mol): -2072.169632435
Atomization free energy at 298.15 K (kcal/mol): -1902.6248582521