Molecule SMILES: C1NC11CC2OCOC12
Rotational constants A, B, C (GHz): 3.27997, 1.50572, 1.28172
Dipole moment mu (Debye): 0.5245
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1011.686
Zero-point vibrational energy (Hartree): 0.149614
Internal energy at 0 K (Hartree): -439.040073
Internal energy at 298.15 K (Hartree): -439.032832
Enthalpy at 298.15 K (Hartree): -439.031888
Free energy at 298.15 K (Hartree): -439.071991
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1721.8627331851
Atomization energy at 298.15 K (kcal/mol): -1733.316654962
Atomization enthalpy at 298.15 K (kcal/mol): -1743.392566975
Atomization free energy at 298.15 K (kcal/mol): -1598.758017565