Molecule SMILES: NC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.89754, 1.96862, 1.3655
Dipole moment mu (Debye): 4.1344
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 921.8732
Zero-point vibrational energy (Hartree): 0.144901
Internal energy at 0 K (Hartree): -360.049144
Internal energy at 298.15 K (Hartree): -360.041279
Enthalpy at 298.15 K (Hartree): -360.040335
Free energy at 298.15 K (Hartree): -360.081837
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1607.203661196
Atomization energy at 298.15 K (kcal/mol): -1617.376837104
Atomization enthalpy at 298.15 K (kcal/mol): -1626.860380621
Atomization free energy at 298.15 K (kcal/mol): -1493.608216962