Molecule SMILES: CC1C2CCCCOC12
Rotational constants A, B, C (GHz): 2.54777, 1.42885, 1.15504
Dipole moment mu (Debye): 1.1252
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1194.3595
Zero-point vibrational energy (Hartree): 0.208026
Internal energy at 0 K (Hartree): -388.28817
Internal energy at 298.15 K (Hartree): -388.279603
Enthalpy at 298.15 K (Hartree): -388.278659
Free energy at 298.15 K (Hartree): -388.320929
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -2162.140617837
Atomization energy at 298.15 K (kcal/mol): -2177.2064814181
Atomization enthalpy at 298.15 K (kcal/mol): -2190.247373456
Atomization free energy at 298.15 K (kcal/mol): -2006.7003634471