Molecule SMILES: N#CC12CCC1N=CN2
Rotational constants A, B, C (GHz): 2.72118, 1.65029, 1.31242
Dipole moment mu (Debye): 3.8839
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 984.0734
Zero-point vibrational energy (Hartree): 0.126584
Internal energy at 0 K (Hartree): -396.941131
Internal energy at 298.15 K (Hartree): -396.933673
Enthalpy at 298.15 K (Hartree): -396.932729
Free energy at 298.15 K (Hartree): -396.973274
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1635.919100545
Atomization energy at 298.15 K (kcal/mol): -1645.4597473811
Atomization enthalpy at 298.15 K (kcal/mol): -1654.349667384
Atomization free energy at 298.15 K (kcal/mol): -1526.222369728