Molecule SMILES: N#CC1=NC2CC(C2)N1
Rotational constants A, B, C (GHz): 4.33832, 1.25218, 1.14191
Dipole moment mu (Debye): 5.3949
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1066.9084
Zero-point vibrational energy (Hartree): 0.12752
Internal energy at 0 K (Hartree): -396.93182
Internal energy at 298.15 K (Hartree): -396.924803
Enthalpy at 298.15 K (Hartree): -396.923859
Free energy at 298.15 K (Hartree): -396.963136
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1630.076364246
Atomization energy at 298.15 K (kcal/mol): -1639.893742551
Atomization enthalpy at 298.15 K (kcal/mol): -1648.783662554
Atomization free energy at 298.15 K (kcal/mol): -1519.860683486