Molecule SMILES: OCC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.56494, 1.4075, 1.0839
Dipole moment mu (Debye): 2.469
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1172.8934
Zero-point vibrational energy (Hartree): 0.171103
Internal energy at 0 K (Hartree): -403.075288
Internal energy at 298.15 K (Hartree): -403.06681
Enthalpy at 298.15 K (Hartree): -403.065866
Free energy at 298.15 K (Hartree): -403.108391
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1880.293695469
Atomization energy at 298.15 K (kcal/mol): -1892.74912161
Atomization enthalpy at 298.15 K (kcal/mol): -1904.011025633
Atomization free energy at 298.15 K (kcal/mol): -1744.817639914