Molecule SMILES: OC1COCCC11CN1
Rotational constants A, B, C (GHz): 2.41596, 1.60455, 1.2792
Dipole moment mu (Debye): 0.4947
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1066.0023
Zero-point vibrational energy (Hartree): 0.173092
Internal energy at 0 K (Hartree): -440.261273
Internal energy at 298.15 K (Hartree): -440.253209
Enthalpy at 298.15 K (Hartree): -440.252265
Free energy at 298.15 K (Hartree): -440.293545
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1860.3251040711
Atomization energy at 298.15 K (kcal/mol): -1873.0396914291
Atomization enthalpy at 298.15 K (kcal/mol): -1884.301595452
Atomization free energy at 298.15 K (kcal/mol): -1724.071564865