Molecule SMILES: OCC(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 1.98714, 1.44058, 0.94653
Dipole moment mu (Debye): 3.8005
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1291.9711
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -420.334489
Internal energy at 298.15 K (Hartree): -420.325259
Enthalpy at 298.15 K (Hartree): -420.324315
Free energy at 298.15 K (Hartree): -420.36884
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1893.9978645201
Atomization energy at 298.15 K (kcal/mol): -1906.8693291281
Atomization enthalpy at 298.15 K (kcal/mol): -1918.724229156
Atomization free energy at 298.15 K (kcal/mol): -1752.3113523921