Molecule SMILES: N#CCC1NC1CC#N
Rotational constants A, B, C (GHz): 6.26025, 0.65737, 0.63618
Dipole moment mu (Debye): 3.467
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1664.3485
Zero-point vibrational energy (Hartree): 0.124515
Internal energy at 0 K (Hartree): -396.92964
Internal energy at 298.15 K (Hartree): -396.920656
Enthalpy at 298.15 K (Hartree): -396.919712
Free energy at 298.15 K (Hartree): -396.964885
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1628.708394626
Atomization energy at 298.15 K (kcal/mol): -1637.291462728
Atomization enthalpy at 298.15 K (kcal/mol): -1646.181382731
Atomization free energy at 298.15 K (kcal/mol): -1520.958196727