Molecule SMILES: C1CC2(CCCOC2)O1
Rotational constants A, B, C (GHz): 3.22746, 1.31711, 1.17664
Dipole moment mu (Debye): 2.4508
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1143.593
Zero-point vibrational energy (Hartree): 0.184429
Internal energy at 0 K (Hartree): -424.219476
Internal energy at 298.15 K (Hartree): -424.211422
Enthalpy at 298.15 K (Hartree): -424.210478
Free energy at 298.15 K (Hartree): -424.252283
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1982.7012817421
Atomization energy at 298.15 K (kcal/mol): -1996.3113244431
Atomization enthalpy at 298.15 K (kcal/mol): -2008.1662244711
Atomization free energy at 298.15 K (kcal/mol): -1840.406085884