Molecule SMILES: CC1(C#N)N2CC1(N)C2
Rotational constants A, B, C (GHz): 2.36975, 1.53049, 1.4681
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1023.6023
Zero-point vibrational energy (Hartree): 0.147913
Internal energy at 0 K (Hartree): -398.058633
Internal energy at 298.15 K (Hartree): -398.050013
Enthalpy at 298.15 K (Hartree): -398.049068
Free energy at 298.15 K (Hartree): -398.091526
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1709.310043149
Atomization energy at 298.15 K (kcal/mol): -1719.898630015
Atomization enthalpy at 298.15 K (kcal/mol): -1729.973914519
Atomization free energy at 298.15 K (kcal/mol): -1586.71298231