Molecule SMILES: C1C2CCC3OC1C23
Rotational constants A, B, C (GHz): 3.26911, 2.75683, 1.99477
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 743.7032
Zero-point vibrational energy (Hartree): 0.157106
Internal energy at 0 K (Hartree): -347.787641
Internal energy at 298.15 K (Hartree): -347.781601
Enthalpy at 298.15 K (Hartree): -347.780657
Free energy at 298.15 K (Hartree): -347.817939
Heat capacity at 298.15 K (cal/mol K): 24.662
Atomization energy at 0 K (kcal/mol): -1752.5874563521
Atomization energy at 298.15 K (kcal/mol): -1764.7956439471
Atomization enthalpy at 298.15 K (kcal/mol): -1774.872183469
Atomization free energy at 298.15 K (kcal/mol): -1631.4719442621