Molecule SMILES: OC1COC23CN(C2)C13
Rotational constants A, B, C (GHz): 2.86767, 1.77935, 1.39615
Dipole moment mu (Debye): 1.344
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 954.7989
Zero-point vibrational energy (Hartree): 0.149472
Internal energy at 0 K (Hartree): -438.965588
Internal energy at 298.15 K (Hartree): -438.958476
Enthalpy at 298.15 K (Hartree): -438.957531
Free energy at 298.15 K (Hartree): -438.997033
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1675.1227253201
Atomization energy at 298.15 K (kcal/mol): -1686.657595758
Atomization enthalpy at 298.15 K (kcal/mol): -1696.732880262
Atomization free energy at 298.15 K (kcal/mol): -1551.721197943