Molecule SMILES: C1C2CCCC3OC1C23
Rotational constants A, B, C (GHz): 2.67968, 1.92653, 1.39798
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 992.5015
Zero-point vibrational energy (Hartree): 0.186404
Internal energy at 0 K (Hartree): -387.074723
Internal energy at 298.15 K (Hartree): -387.067713
Enthalpy at 298.15 K (Hartree): -387.066769
Free energy at 298.15 K (Hartree): -387.106083
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -2028.5433242281
Atomization energy at 298.15 K (kcal/mol): -2042.8091138341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.664013862
Atomization free energy at 298.15 K (kcal/mol): -1885.5961465191