Molecule SMILES: CC12C3CN1C3C2C#N
Rotational constants A, B, C (GHz): 3.23843, 1.45717, 1.23258
Dipole moment mu (Debye): 5.265
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1038.301
Zero-point vibrational energy (Hartree): 0.136253
Internal energy at 0 K (Hartree): -380.791334
Internal energy at 298.15 K (Hartree): -380.783743
Enthalpy at 298.15 K (Hartree): -380.782799
Free energy at 298.15 K (Hartree): -380.823284
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1690.524306216
Atomization energy at 298.15 K (kcal/mol): -1700.8706746081
Atomization enthalpy at 298.15 K (kcal/mol): -1710.353590616
Atomization free energy at 298.15 K (kcal/mol): -1574.329092195