Molecule SMILES: N#CC12CCC1NC=N2
Rotational constants A, B, C (GHz): 2.62364, 1.68673, 1.33265
Dipole moment mu (Debye): 5.5726
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 981.3318
Zero-point vibrational energy (Hartree): 0.126637
Internal energy at 0 K (Hartree): -396.942007
Internal energy at 298.15 K (Hartree): -396.934556
Enthalpy at 298.15 K (Hartree): -396.933612
Free energy at 298.15 K (Hartree): -396.974293
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1636.468798429
Atomization energy at 298.15 K (kcal/mol): -1646.013837828
Atomization enthalpy at 298.15 K (kcal/mol): -1654.903757831
Atomization free energy at 298.15 K (kcal/mol): -1526.861801399