Molecule SMILES: N#CC12CNC3CN1C23
Rotational constants A, B, C (GHz): 3.63055, 1.50066, 1.2618
Dipole moment mu (Debye): 4.7072
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 981.6988
Zero-point vibrational energy (Hartree): 0.127635
Internal energy at 0 K (Hartree): -396.885276
Internal energy at 298.15 K (Hartree): -396.878548
Enthalpy at 298.15 K (Hartree): -396.877603
Free energy at 298.15 K (Hartree): -396.916282
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1600.86958535
Atomization energy at 298.15 K (kcal/mol): -1610.8683137561
Atomization enthalpy at 298.15 K (kcal/mol): -1619.75760625
Atomization free energy at 298.15 K (kcal/mol): -1490.4593768