Molecule SMILES: c1nncn1C2CC2
Rotational constants A, B, C (GHz): 6.2443, 1.44857, 1.29803
Dipole moment mu (Debye): 6.1553
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 928.3132
Zero-point vibrational energy (Hartree): 0.121212
Internal energy at 0 K (Hartree): -358.835303
Internal energy at 298.15 K (Hartree): -358.828691
Enthalpy at 298.15 K (Hartree): -358.827747
Free energy at 298.15 K (Hartree): -358.867214
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1473.359129041
Atomization energy at 298.15 K (kcal/mol): -1482.541468238
Atomization enthalpy at 298.15 K (kcal/mol): -1490.839019745
Atomization free energy at 298.15 K (kcal/mol): -1372.643934541