Molecule SMILES: OCC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.36326, 1.38848, 1.28463
Dipole moment mu (Debye): 1.7577
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1032.8041
Zero-point vibrational energy (Hartree): 0.148878
Internal energy at 0 K (Hartree): -438.99502
Internal energy at 298.15 K (Hartree): -438.987666
Enthalpy at 298.15 K (Hartree): -438.986721
Free energy at 298.15 K (Hartree): -439.027038
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1693.5915702081
Atomization energy at 298.15 K (kcal/mol): -1704.974583468
Atomization enthalpy at 298.15 K (kcal/mol): -1715.049867972
Atomization free energy at 298.15 K (kcal/mol): -1570.549605488