Molecule SMILES: CC12C3NC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.56362, 1.71762, 1.28064
Dipole moment mu (Debye): 5.5272
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1012.3719
Zero-point vibrational energy (Hartree): 0.137119
Internal energy at 0 K (Hartree): -380.814086
Internal energy at 298.15 K (Hartree): -380.806503
Enthalpy at 298.15 K (Hartree): -380.805559
Free energy at 298.15 K (Hartree): -380.846021
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1704.801390984
Atomization energy at 298.15 K (kcal/mol): -1715.1527794481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.635695456
Atomization free energy at 298.15 K (kcal/mol): -1588.596764328