Molecule SMILES: CN=C1OC2C3CN1C23
Rotational constants A, B, C (GHz): 4.23307, 1.3972, 1.24045
Dipole moment mu (Debye): 3.2886
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1035.6811
Zero-point vibrational energy (Hartree): 0.137247
Internal energy at 0 K (Hartree): -417.955916
Internal energy at 298.15 K (Hartree): -417.948625
Enthalpy at 298.15 K (Hartree): -417.947681
Free energy at 298.15 K (Hartree): -417.988106
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1657.125139691
Atomization energy at 298.15 K (kcal/mol): -1667.659133274
Atomization enthalpy at 298.15 K (kcal/mol): -1677.142049282
Atomization free energy at 298.15 K (kcal/mol): -1540.824504158