Molecule SMILES: O=C1C2CN3C2C13C#N
Rotational constants A, B, C (GHz): 2.92543, 1.70455, 1.23954
Dipole moment mu (Debye): 5.5789
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 951.929
Zero-point vibrational energy (Hartree): 0.089787
Internal energy at 0 K (Hartree): -415.558878
Internal energy at 298.15 K (Hartree): -415.552096
Enthalpy at 298.15 K (Hartree): -415.551152
Free energy at 298.15 K (Hartree): -415.590222
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1408.665461177
Atomization energy at 298.15 K (kcal/mol): -1415.964645865
Atomization enthalpy at 298.15 K (kcal/mol): -1423.075577853
Atomization free energy at 298.15 K (kcal/mol): -1318.575876574