Molecule SMILES: Cn1nc(nn1)N2CC2
Rotational constants A, B, C (GHz): 5.0904, 1.09209, 0.94189
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1231.6692
Zero-point vibrational energy (Hartree): 0.125827
Internal energy at 0 K (Hartree): -430.20358
Internal energy at 298.15 K (Hartree): -430.195614
Enthalpy at 298.15 K (Hartree): -430.19467
Free energy at 298.15 K (Hartree): -430.237132
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1503.057247484
Atomization energy at 298.15 K (kcal/mol): -1512.27786473
Atomization enthalpy at 298.15 K (kcal/mol): -1521.167784733
Atomization free energy at 298.15 K (kcal/mol): -1393.62846301