Molecule SMILES: OCC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.44887, 1.25127, 1.14723
Dipole moment mu (Debye): 1.3006
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1235.8973
Zero-point vibrational energy (Hartree): 0.208634
Internal energy at 0 K (Hartree): -388.286498
Internal energy at 298.15 K (Hartree): -388.277712
Enthalpy at 298.15 K (Hartree): -388.276768
Free energy at 298.15 K (Hartree): -388.31998
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -2161.091422789
Atomization energy at 298.15 K (kcal/mol): -2176.0198618991
Atomization enthalpy at 298.15 K (kcal/mol): -2189.060753937
Atomization free energy at 298.15 K (kcal/mol): -2006.1048574061