Molecule SMILES: N#CC1C2CN1CCN2
Rotational constants A, B, C (GHz): 3.7372, 1.27738, 1.1705
Dipole moment mu (Debye): 4.6504
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1083.7445
Zero-point vibrational energy (Hartree): 0.151385
Internal energy at 0 K (Hartree): -398.094212
Internal energy at 298.15 K (Hartree): -398.086857
Enthalpy at 298.15 K (Hartree): -398.085913
Free energy at 298.15 K (Hartree): -398.125939
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1731.63618586
Atomization energy at 298.15 K (kcal/mol): -1743.018571611
Atomization enthalpy at 298.15 K (kcal/mol): -1753.094483624
Atomization free energy at 298.15 K (kcal/mol): -1608.307449527