Molecule SMILES: N#CC1C2NC1C21NC1
Rotational constants A, B, C (GHz): 5.04615, 1.09491, 1.01183
Dipole moment mu (Debye): 5.4629
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1154.6681
Zero-point vibrational energy (Hartree): 0.126055
Internal energy at 0 K (Hartree): -396.829465
Internal energy at 298.15 K (Hartree): -396.822183
Enthalpy at 298.15 K (Hartree): -396.821239
Free energy at 298.15 K (Hartree): -396.861195
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1565.847680551
Atomization energy at 298.15 K (kcal/mol): -1575.498768971
Atomization enthalpy at 298.15 K (kcal/mol): -1584.388688974
Atomization free energy at 298.15 K (kcal/mol): -1455.891788517