Molecule SMILES: OCC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.37943, 1.65604, 1.4781
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 860.6939
Zero-point vibrational energy (Hartree): 0.117992
Internal energy at 0 K (Hartree): -399.680018
Internal energy at 298.15 K (Hartree): -399.673041
Enthalpy at 298.15 K (Hartree): -399.672097
Free energy at 298.15 K (Hartree): -399.711304
Heat capacity at 298.15 K (cal/mol K): 26.701
Atomization energy at 0 K (kcal/mol): -1400.1156510521
Atomization energy at 298.15 K (kcal/mol): -1409.068949464
Atomization enthalpy at 298.15 K (kcal/mol): -1417.366500971
Atomization free energy at 298.15 K (kcal/mol): -1299.112429921