Molecule SMILES: OCC12OCC1N1CC21
Rotational constants A, B, C (GHz): 2.66414, 1.64948, 1.30194
Dipole moment mu (Debye): 1.4183
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1015.2446
Zero-point vibrational energy (Hartree): 0.147776
Internal energy at 0 K (Hartree): -438.992154
Internal energy at 298.15 K (Hartree): -438.98439
Enthalpy at 298.15 K (Hartree): -438.983446
Free energy at 298.15 K (Hartree): -439.024356
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1691.7931294141
Atomization energy at 298.15 K (kcal/mol): -1702.9188639841
Atomization enthalpy at 298.15 K (kcal/mol): -1712.994775997
Atomization free energy at 298.15 K (kcal/mol): -1568.8666263501