Molecule SMILES: N#CC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.61214, 0.98227, 0.91639
Dipole moment mu (Debye): 2.0097
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1202.4066
Zero-point vibrational energy (Hartree): 0.101881
Internal energy at 0 K (Hartree): -395.699802
Internal energy at 298.15 K (Hartree): -395.692143
Enthalpy at 298.15 K (Hartree): -395.691199
Free energy at 298.15 K (Hartree): -395.732296
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1484.825600998
Atomization energy at 298.15 K (kcal/mol): -1492.463013037
Atomization enthalpy at 298.15 K (kcal/mol): -1500.16694103
Atomization free energy at 298.15 K (kcal/mol): -1388.720087612