Molecule SMILES: C1C2OC3CN1C23
Rotational constants A, B, C (GHz): 4.32281, 4.19956, 3.03423
Dipole moment mu (Debye): 0.6389
Isotropic polarizability alpha (Bohr^3): 55.83
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 517.2626
Zero-point vibrational energy (Hartree): 0.115811
Internal energy at 0 K (Hartree): -324.49452
Internal energy at 298.15 K (Hartree): -324.489727
Enthalpy at 298.15 K (Hartree): -324.488782
Free energy at 298.15 K (Hartree): -324.52274
Heat capacity at 298.15 K (cal/mol K): 19.604
Atomization energy at 0 K (kcal/mol): -1324.2378902811
Atomization energy at 298.15 K (kcal/mol): -1333.673115605
Atomization enthalpy at 298.15 K (kcal/mol): -1341.377671107
Atomization free energy at 298.15 K (kcal/mol): -1230.693868633