Molecule SMILES: N#CC1NC2CC1C2
Rotational constants A, B, C (GHz): 4.75483, 1.6558, 1.57953
Dipole moment mu (Debye): 4.9428
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 843.7268
Zero-point vibrational energy (Hartree): 0.134008
Internal energy at 0 K (Hartree): -342.770066
Internal energy at 298.15 K (Hartree): -342.763785
Enthalpy at 298.15 K (Hartree): -342.762841
Free energy at 298.15 K (Hartree): -342.80045
Heat capacity at 298.15 K (cal/mol K): 24.961
Atomization energy at 0 K (kcal/mol): -1581.026495752
Atomization energy at 298.15 K (kcal/mol): -1591.305720681
Atomization enthalpy at 298.15 K (kcal/mol): -1600.196268193
Atomization free energy at 298.15 K (kcal/mol): -1472.975721042