Molecule SMILES: NC(C#N)C1CC=CC1
Rotational constants A, B, C (GHz): 2.89273, 1.21887, 0.94015
Dipole moment mu (Debye): 2.8117
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1251.282
Zero-point vibrational energy (Hartree): 0.161101
Internal energy at 0 K (Hartree): -382.09096
Internal energy at 298.15 K (Hartree): -382.082228
Enthalpy at 298.15 K (Hartree): -382.081284
Free energy at 298.15 K (Hartree): -382.12478
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1878.199697936
Atomization energy at 298.15 K (kcal/mol): -1889.607184047
Atomization enthalpy at 298.15 K (kcal/mol): -1900.276092065
Atomization free energy at 298.15 K (kcal/mol): -1749.806963973