Molecule SMILES: C1C2CC1C1=CN=NN21
Rotational constants A, B, C (GHz): 4.19423, 1.63922, 1.43721
Dipole moment mu (Debye): 5.5139
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 904.1934
Zero-point vibrational energy (Hartree): 0.12886
Internal energy at 0 K (Hartree): -396.888299
Internal energy at 298.15 K (Hartree): -396.882397
Enthalpy at 298.15 K (Hartree): -396.881453
Free energy at 298.15 K (Hartree): -396.918647
Heat capacity at 298.15 K (cal/mol K): 24.24
Atomization energy at 0 K (kcal/mol): -1602.7665450571
Atomization energy at 298.15 K (kcal/mol): -1613.2835958971
Atomization enthalpy at 298.15 K (kcal/mol): -1622.1735159
Atomization free energy at 298.15 K (kcal/mol): -1491.9434355851