Molecule SMILES: N#CC1CNCC1C#N
Rotational constants A, B, C (GHz): 2.09074, 1.669, 1.0124
Dipole moment mu (Debye): 6.6917
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1132.3248
Zero-point vibrational energy (Hartree): 0.126967
Internal energy at 0 K (Hartree): -396.952267
Internal energy at 298.15 K (Hartree): -396.944053
Enthalpy at 298.15 K (Hartree): -396.943109
Free energy at 298.15 K (Hartree): -396.987768
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1642.907040769
Atomization energy at 298.15 K (kcal/mol): -1651.973290801
Atomization enthalpy at 298.15 K (kcal/mol): -1660.863210804
Atomization free energy at 298.15 K (kcal/mol): -1535.317485174