Molecule SMILES: NC(C#N)C1(N)CC1
Rotational constants A, B, C (GHz): 3.06755, 1.61424, 1.43006
Dipole moment mu (Debye): 3.1927
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 950.6318
Zero-point vibrational energy (Hartree): 0.142817
Internal energy at 0 K (Hartree): -360.027714
Internal energy at 298.15 K (Hartree): -360.019122
Enthalpy at 298.15 K (Hartree): -360.018178
Free energy at 298.15 K (Hartree): -360.060511
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1593.756143326
Atomization energy at 298.15 K (kcal/mol): -1603.473120191
Atomization enthalpy at 298.15 K (kcal/mol): -1612.956663708
Atomization free energy at 298.15 K (kcal/mol): -1480.225960028