Molecule SMILES: C1C2CCC3(COC3)C12
Rotational constants A, B, C (GHz): 3.31779, 1.32081, 1.1899
Dipole moment mu (Debye): 2.0131
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1124.5444
Zero-point vibrational energy (Hartree): 0.184893
Internal energy at 0 K (Hartree): -387.069649
Internal energy at 298.15 K (Hartree): -387.06189
Enthalpy at 298.15 K (Hartree): -387.060946
Free energy at 298.15 K (Hartree): -387.102437
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -2025.3593435621
Atomization energy at 298.15 K (kcal/mol): -2039.1551289271
Atomization enthalpy at 298.15 K (kcal/mol): -2051.010028955
Atomization free energy at 298.15 K (kcal/mol): -1883.3082487051