Molecule SMILES: C1OC2COCCCC12
Rotational constants A, B, C (GHz): 2.82353, 1.46394, 1.06356
Dipole moment mu (Debye): 2.3139
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1159.816
Zero-point vibrational energy (Hartree): 0.185325
Internal energy at 0 K (Hartree): -424.211028
Internal energy at 298.15 K (Hartree): -424.203154
Enthalpy at 298.15 K (Hartree): -424.202209
Free energy at 298.15 K (Hartree): -424.243661
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1977.4000857101
Atomization energy at 298.15 K (kcal/mol): -1991.123080031
Atomization enthalpy at 298.15 K (kcal/mol): -2002.97735255
Atomization free energy at 298.15 K (kcal/mol): -1834.995703286