Molecule SMILES: CCCN1CC2OCC12
Rotational constants A, B, C (GHz): 4.9436, 0.79961, 0.75377
Dipole moment mu (Debye): 2.0398
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1597.7149
Zero-point vibrational energy (Hartree): 0.194052
Internal energy at 0 K (Hartree): -404.296585
Internal energy at 298.15 K (Hartree): -404.287525
Enthalpy at 298.15 K (Hartree): -404.28658
Free energy at 298.15 K (Hartree): -404.330953
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -2018.816934728
Atomization energy at 298.15 K (kcal/mol): -2032.6842561191
Atomization enthalpy at 298.15 K (kcal/mol): -2045.131524643
Atomization free energy at 298.15 K (kcal/mol): -1870.7637162861