Molecule SMILES: C1CC2CCC3OC23C1
Rotational constants A, B, C (GHz): 2.78133, 1.71198, 1.27791
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1053.3355
Zero-point vibrational energy (Hartree): 0.185784
Internal energy at 0 K (Hartree): -387.107017
Internal energy at 298.15 K (Hartree): -387.099547
Enthalpy at 298.15 K (Hartree): -387.098603
Free energy at 298.15 K (Hartree): -387.138904
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -2048.808099874
Atomization energy at 298.15 K (kcal/mol): -2062.7852353401
Atomization enthalpy at 298.15 K (kcal/mol): -2074.640135368
Atomization free energy at 298.15 K (kcal/mol): -1906.1916194081