Molecule SMILES: OCC1CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.74305, 1.24414, 1.11959
Dipole moment mu (Debye): 2.6605
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1136.6351
Zero-point vibrational energy (Hartree): 0.173333
Internal energy at 0 K (Hartree): -403.102835
Internal energy at 298.15 K (Hartree): -403.095202
Enthalpy at 298.15 K (Hartree): -403.094258
Free energy at 298.15 K (Hartree): -403.134933
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1897.5796858921
Atomization energy at 298.15 K (kcal/mol): -1910.565357138
Atomization enthalpy at 298.15 K (kcal/mol): -1921.827261161
Atomization free energy at 298.15 K (kcal/mol): -1761.472983792