Molecule SMILES: C1C2OCC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.26736, 1.36603, 1.22937
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1109.5942
Zero-point vibrational energy (Hartree): 0.184443
Internal energy at 0 K (Hartree): -387.065397
Internal energy at 298.15 K (Hartree): -387.057728
Enthalpy at 298.15 K (Hartree): -387.056784
Free energy at 298.15 K (Hartree): -387.097467
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -2022.6911752941
Atomization energy at 298.15 K (kcal/mol): -2036.543436469
Atomization enthalpy at 298.15 K (kcal/mol): -2048.398336497
Atomization free energy at 298.15 K (kcal/mol): -1880.189528975