Molecule SMILES: NC(C#N)C12CCC1N2
Rotational constants A, B, C (GHz): 2.64708, 1.3146, 1.10505
Dipole moment mu (Debye): 2.5271
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1155.4042
Zero-point vibrational energy (Hartree): 0.149049
Internal energy at 0 K (Hartree): -398.090904
Internal energy at 298.15 K (Hartree): -398.082271
Enthalpy at 298.15 K (Hartree): -398.081327
Free energy at 298.15 K (Hartree): -398.124526
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1729.560386088
Atomization energy at 298.15 K (kcal/mol): -1740.140815337
Atomization enthalpy at 298.15 K (kcal/mol): -1750.21672735
Atomization free energy at 298.15 K (kcal/mol): -1607.42077931