Molecule SMILES: Cn1c(ncn1)N2CC2
Rotational constants A, B, C (GHz): 3.1501, 1.45395, 1.08078
Dipole moment mu (Debye): 2.5961
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1111.9292
Zero-point vibrational energy (Hartree): 0.138267
Internal energy at 0 K (Hartree): -414.185034
Internal energy at 298.15 K (Hartree): -414.176973
Enthalpy at 298.15 K (Hartree): -414.176029
Free energy at 298.15 K (Hartree): -414.21917
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1640.023636914
Atomization energy at 298.15 K (kcal/mol): -1650.073821058
Atomization enthalpy at 298.15 K (kcal/mol): -1659.556737066
Atomization free energy at 298.15 K (kcal/mol): -1524.583943729