Molecule SMILES: COC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.15089, 1.53306, 1.02349
Dipole moment mu (Debye): 1.0842
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1266.9207
Zero-point vibrational energy (Hartree): 0.206371
Internal energy at 0 K (Hartree): -388.283807
Internal energy at 298.15 K (Hartree): -388.27462
Enthalpy at 298.15 K (Hartree): -388.273676
Free energy at 298.15 K (Hartree): -388.319206
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -2159.4027960701
Atomization energy at 298.15 K (kcal/mol): -2174.0796040711
Atomization enthalpy at 298.15 K (kcal/mol): -2187.120496109
Atomization free energy at 298.15 K (kcal/mol): -2005.6191654401