Molecule SMILES: CC1CC2N1C2(C)C#N
Rotational constants A, B, C (GHz): 3.46135, 1.11877, 1.04092
Dipole moment mu (Debye): 5.2195
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1232.9721
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -382.044575
Internal energy at 298.15 K (Hartree): -382.035738
Enthalpy at 298.15 K (Hartree): -382.034794
Free energy at 298.15 K (Hartree): -382.077689
Heat capacity at 298.15 K (cal/mol K): 33.525
Atomization energy at 0 K (kcal/mol): -1849.092692971
Atomization energy at 298.15 K (kcal/mol): -1860.434290637
Atomization enthalpy at 298.15 K (kcal/mol): -1871.103198655
Atomization free energy at 298.15 K (kcal/mol): -1720.2569376541