Molecule SMILES: CN=C1OC=C(C)C=N1
Rotational constants A, B, C (GHz): 4.8058, 1.06945, 0.88438
Dipole moment mu (Debye): 4.6269
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1311.2487
Zero-point vibrational energy (Hartree): 0.135234
Internal energy at 0 K (Hartree): -418.03332
Internal energy at 298.15 K (Hartree): -418.024549
Enthalpy at 298.15 K (Hartree): -418.023605
Free energy at 298.15 K (Hartree): -418.067343
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1705.696846327
Atomization energy at 298.15 K (kcal/mol): -1715.30212659
Atomization enthalpy at 298.15 K (kcal/mol): -1724.785042598
Atomization free energy at 298.15 K (kcal/mol): -1590.546434791