Molecule SMILES: CC1OCC(=N)NC1=N
Rotational constants A, B, C (GHz): 2.90405, 1.41844, 0.98932
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1179.2022
Zero-point vibrational energy (Hartree): 0.149191
Internal energy at 0 K (Hartree): -435.290199
Internal energy at 298.15 K (Hartree): -435.281819
Enthalpy at 298.15 K (Hartree): -435.280875
Free energy at 298.15 K (Hartree): -435.323401
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1717.94393948
Atomization energy at 298.15 K (kcal/mol): -1728.682500997
Atomization enthalpy at 298.15 K (kcal/mol): -1738.75841301
Atomization free energy at 298.15 K (kcal/mol): -1595.2847552501