Molecule SMILES: C(C1CN1)C1=CON=N1
Rotational constants A, B, C (GHz): 4.89217, 0.94508, 0.85597
Dipole moment mu (Debye): 4.2088
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1316.0496
Zero-point vibrational energy (Hartree): 0.125053
Internal energy at 0 K (Hartree): -434.012741
Internal energy at 298.15 K (Hartree): -434.005003
Enthalpy at 298.15 K (Hartree): -434.004059
Free energy at 298.15 K (Hartree): -434.046384
Heat capacity at 298.15 K (cal/mol K): 28.069
Atomization energy at 0 K (kcal/mol): -1544.179167272
Atomization energy at 298.15 K (kcal/mol): -1553.543484079
Atomization enthalpy at 298.15 K (kcal/mol): -1562.433404082
Atomization free energy at 298.15 K (kcal/mol): -1435.167676283