Molecule SMILES: OCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.20762, 1.36626, 1.35432
Dipole moment mu (Debye): 2.822
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 951.0287
Zero-point vibrational energy (Hartree): 0.142896
Internal energy at 0 K (Hartree): -363.747669
Internal energy at 298.15 K (Hartree): -363.740786
Enthalpy at 298.15 K (Hartree): -363.739842
Free energy at 298.15 K (Hartree): -363.778899
Heat capacity at 298.15 K (cal/mol K): 26.463
Atomization energy at 0 K (kcal/mol): -1578.90049526
Atomization energy at 298.15 K (kcal/mol): -1589.6905125151
Atomization enthalpy at 298.15 K (kcal/mol): -1599.174056032
Atomization free energy at 298.15 K (kcal/mol): -1464.7471955251