Molecule SMILES: CC1=CNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.40985, 0.97204, 0.8751
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1328.1829
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -418.031881
Internal energy at 298.15 K (Hartree): -418.02365
Enthalpy at 298.15 K (Hartree): -418.022706
Free energy at 298.15 K (Hartree): -418.065184
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1704.793860876
Atomization energy at 298.15 K (kcal/mol): -1714.737995999
Atomization enthalpy at 298.15 K (kcal/mol): -1724.220912007
Atomization free energy at 298.15 K (kcal/mol): -1589.19164286