Molecule SMILES: CC1CCC2OCCC12
Rotational constants A, B, C (GHz): 2.29525, 1.73812, 1.2492
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1115.1111
Zero-point vibrational energy (Hartree): 0.209231
Internal energy at 0 K (Hartree): -388.320174
Internal energy at 298.15 K (Hartree): -388.312041
Enthalpy at 298.15 K (Hartree): -388.311097
Free energy at 298.15 K (Hartree): -388.352948
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -2182.2234158731
Atomization energy at 298.15 K (kcal/mol): -2197.5616183601
Atomization enthalpy at 298.15 K (kcal/mol): -2210.602510398
Atomization free energy at 298.15 K (kcal/mol): -2026.7925741181