Molecule SMILES: OCC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.76693, 1.45939, 1.34273
Dipole moment mu (Debye): 2.9168
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 994.6019
Zero-point vibrational energy (Hartree): 0.149731
Internal energy at 0 K (Hartree): -401.887094
Internal energy at 298.15 K (Hartree): -401.880175
Enthalpy at 298.15 K (Hartree): -401.879231
Free energy at 298.15 K (Hartree): -401.918351
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1762.5428866371
Atomization energy at 298.15 K (kcal/mol): -1774.199493821
Atomization enthalpy at 298.15 K (kcal/mol): -1784.275405834
Atomization free energy at 298.15 K (kcal/mol): -1639.27941124