Molecule SMILES: CN=C1OC=C(C)N=C1
Rotational constants A, B, C (GHz): 4.89, 1.05613, 0.87799
Dipole moment mu (Debye): 2.3944
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1317.2027
Zero-point vibrational energy (Hartree): 0.135341
Internal energy at 0 K (Hartree): -418.030912
Internal energy at 298.15 K (Hartree): -418.022194
Enthalpy at 298.15 K (Hartree): -418.02125
Free energy at 298.15 K (Hartree): -418.064739
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1704.185804655
Atomization energy at 298.15 K (kcal/mol): -1713.824342895
Atomization enthalpy at 298.15 K (kcal/mol): -1723.307258903
Atomization free energy at 298.15 K (kcal/mol): -1588.912401355