Molecule SMILES: N#CCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 5.54101, 1.00326, 0.97293
Dipole moment mu (Debye): 3.1516
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1196.8198
Zero-point vibrational energy (Hartree): 0.125119
Internal energy at 0 K (Hartree): -396.807958
Internal energy at 298.15 K (Hartree): -396.800806
Enthalpy at 298.15 K (Hartree): -396.799862
Free energy at 298.15 K (Hartree): -396.840161
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1552.351844488
Atomization energy at 298.15 K (kcal/mol): -1562.0845090781
Atomization enthalpy at 298.15 K (kcal/mol): -1570.974429081
Atomization free energy at 298.15 K (kcal/mol): -1442.692764211