Molecule SMILES: N#CC12CNC1C1CN21
Rotational constants A, B, C (GHz): 2.91209, 1.6525, 1.32601
Dipole moment mu (Debye): 4.3755
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 968.6885
Zero-point vibrational energy (Hartree): 0.126028
Internal energy at 0 K (Hartree): -396.848195
Internal energy at 298.15 K (Hartree): -396.841142
Enthalpy at 298.15 K (Hartree): -396.840197
Free energy at 298.15 K (Hartree): -396.879509
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1577.600924121
Atomization energy at 298.15 K (kcal/mol): -1587.395712102
Atomization enthalpy at 298.15 K (kcal/mol): -1596.285004596
Atomization free energy at 298.15 K (kcal/mol): -1467.383988343