Molecule SMILES: CC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 3.56512, 2.06563, 1.54497
Dipole moment mu (Debye): 3.7228
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 834.9118
Zero-point vibrational energy (Hartree): 0.13168
Internal energy at 0 K (Hartree): -342.725609
Internal energy at 298.15 K (Hartree): -342.718537
Enthalpy at 298.15 K (Hartree): -342.717592
Free energy at 298.15 K (Hartree): -342.756637
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1553.129328139
Atomization energy at 298.15 K (kcal/mol): -1562.9121934491
Atomization enthalpy at 298.15 K (kcal/mol): -1571.802113452
Atomization free energy at 298.15 K (kcal/mol): -1445.482669225