Molecule SMILES: CCC1CN1C(=N)C#N
Rotational constants A, B, C (GHz): 1.96576, 1.54975, 1.01011
Dipole moment mu (Debye): 3.1919
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1215.2626
Zero-point vibrational energy (Hartree): 0.147195
Internal energy at 0 K (Hartree): -398.118322
Internal energy at 298.15 K (Hartree): -398.10906
Enthalpy at 298.15 K (Hartree): -398.108116
Free energy at 298.15 K (Hartree): -398.152812
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1746.76542785
Atomization energy at 298.15 K (kcal/mol): -1756.9511539381
Atomization enthalpy at 298.15 K (kcal/mol): -1767.027065951
Atomization free energy at 298.15 K (kcal/mol): -1625.170498884