Molecule SMILES: N#CC1NC11C2CC1N2
Rotational constants A, B, C (GHz): 3.76917, 1.21445, 1.08359
Dipole moment mu (Debye): 4.3211
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1109.5978
Zero-point vibrational energy (Hartree): 0.126042
Internal energy at 0 K (Hartree): -396.829475
Internal energy at 298.15 K (Hartree): -396.822234
Enthalpy at 298.15 K (Hartree): -396.82129
Free energy at 298.15 K (Hartree): -396.8614
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1565.853955641
Atomization energy at 298.15 K (kcal/mol): -1575.53077193
Atomization enthalpy at 298.15 K (kcal/mol): -1584.420691933
Atomization free energy at 298.15 K (kcal/mol): -1456.020427862