Molecule SMILES: CC1OC2CCCCC12
Rotational constants A, B, C (GHz): 2.66553, 1.42518, 1.14335
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1192.3387
Zero-point vibrational energy (Hartree): 0.208389
Internal energy at 0 K (Hartree): -388.300946
Internal energy at 298.15 K (Hartree): -388.292543
Enthalpy at 298.15 K (Hartree): -388.291599
Free energy at 298.15 K (Hartree): -388.333956
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -2170.1576728211
Atomization energy at 298.15 K (kcal/mol): -2185.3264478781
Atomization enthalpy at 298.15 K (kcal/mol): -2198.367339916
Atomization free energy at 298.15 K (kcal/mol): -2014.87492319