Molecule SMILES: OCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.711, 1.56911, 1.46236
Dipole moment mu (Debye): 2.8887
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 897.9807
Zero-point vibrational energy (Hartree): 0.143769
Internal energy at 0 K (Hartree): -363.790703
Internal energy at 298.15 K (Hartree): -363.783792
Enthalpy at 298.15 K (Hartree): -363.782848
Free energy at 298.15 K (Hartree): -363.82204
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1605.9047175661
Atomization energy at 298.15 K (kcal/mol): -1616.6771645691
Atomization enthalpy at 298.15 K (kcal/mol): -1626.160708086
Atomization free energy at 298.15 K (kcal/mol): -1491.8185612941