Molecule SMILES: CN=C1C(=NC)OCO1
Rotational constants A, B, C (GHz): 2.79507, 1.27523, 0.89035
Dipole moment mu (Debye): 3.0136
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1299.9512
Zero-point vibrational energy (Hartree): 0.134624
Internal energy at 0 K (Hartree): -455.155922
Internal energy at 298.15 K (Hartree): -455.146374
Enthalpy at 298.15 K (Hartree): -455.14543
Free energy at 298.15 K (Hartree): -455.192003
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1645.954851982
Atomization energy at 298.15 K (kcal/mol): -1655.071930243
Atomization enthalpy at 298.15 K (kcal/mol): -1664.554846251
Atomization free energy at 298.15 K (kcal/mol): -1531.839830296