Molecule SMILES: CN=C1OCC2CN12
Rotational constants A, B, C (GHz): 4.69898, 1.71223, 1.39042
Dipole moment mu (Debye): 3.499
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 906.1675
Zero-point vibrational energy (Hartree): 0.131548
Internal energy at 0 K (Hartree): -379.903874
Internal energy at 298.15 K (Hartree): -379.896616
Enthalpy at 298.15 K (Hartree): -379.895672
Free energy at 298.15 K (Hartree): -379.935726
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1528.316367261
Atomization energy at 298.15 K (kcal/mol): -1537.981888388
Atomization enthalpy at 298.15 K (kcal/mol): -1546.8724359
Atomization free energy at 298.15 K (kcal/mol): -1420.930752091