Molecule SMILES: CC1(C#N)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.41283, 1.49846, 1.19748
Dipole moment mu (Debye): 5.3928
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1037.0875
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -380.783291
Internal energy at 298.15 K (Hartree): -380.775805
Enthalpy at 298.15 K (Hartree): -380.774861
Free energy at 298.15 K (Hartree): -380.815002
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1685.4772513291
Atomization energy at 298.15 K (kcal/mol): -1695.8895081661
Atomization enthalpy at 298.15 K (kcal/mol): -1705.372424174
Atomization free energy at 298.15 K (kcal/mol): -1569.132062657