Molecule SMILES: COC1OC2C3NC2C13
Rotational constants A, B, C (GHz): 4.71123, 1.22412, 1.14582
Dipole moment mu (Debye): 1.6705
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1105.0381
Zero-point vibrational energy (Hartree): 0.149048
Internal energy at 0 K (Hartree): -439.006671
Internal energy at 298.15 K (Hartree): -438.99936
Enthalpy at 298.15 K (Hartree): -438.998416
Free energy at 298.15 K (Hartree): -439.038662
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1700.9026775671
Atomization energy at 298.15 K (kcal/mol): -1712.3126737141
Atomization enthalpy at 298.15 K (kcal/mol): -1722.3885857271
Atomization free energy at 298.15 K (kcal/mol): -1577.843770104