Molecule SMILES: CC12C3C4C1C4(C#N)N23
Rotational constants A, B, C (GHz): 4.23685, 1.27778, 1.19797
Dipole moment mu (Debye): 5.2469
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1046.0233
Zero-point vibrational energy (Hartree): 0.112087
Internal energy at 0 K (Hartree): -379.5669
Internal energy at 298.15 K (Hartree): -379.55961
Enthalpy at 298.15 K (Hartree): -379.558666
Free energy at 298.15 K (Hartree): -379.598533
Heat capacity at 298.15 K (cal/mol K): 28.085
Atomization energy at 0 K (kcal/mol): -1550.032571224
Atomization energy at 298.15 K (kcal/mol): -1558.7907143371
Atomization enthalpy at 298.15 K (kcal/mol): -1567.087638335
Atomization free energy at 298.15 K (kcal/mol): -1447.009398622