Molecule SMILES: COC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.54721, 1.44568, 1.37905
Dipole moment mu (Debye): 1.4806
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1005.5153
Zero-point vibrational energy (Hartree): 0.149054
Internal energy at 0 K (Hartree): -439.025678
Internal energy at 298.15 K (Hartree): -439.01837
Enthalpy at 298.15 K (Hartree): -439.017426
Free energy at 298.15 K (Hartree): -439.057495
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1712.8297411301
Atomization energy at 298.15 K (kcal/mol): -1724.241619804
Atomization enthalpy at 298.15 K (kcal/mol): -1734.317531817
Atomization free energy at 298.15 K (kcal/mol): -1589.6616471011