Molecule SMILES: CC12NC1(C#N)C1CC21
Rotational constants A, B, C (GHz): 2.42231, 1.6614, 1.32957
Dipole moment mu (Debye): 5.2032
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1019.8515
Zero-point vibrational energy (Hartree): 0.136695
Internal energy at 0 K (Hartree): -380.832186
Internal energy at 298.15 K (Hartree): -380.824346
Enthalpy at 298.15 K (Hartree): -380.823401
Free energy at 298.15 K (Hartree): -380.864355
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1716.159303884
Atomization energy at 298.15 K (kcal/mol): -1726.349422535
Atomization enthalpy at 298.15 K (kcal/mol): -1735.831711034
Atomization free energy at 298.15 K (kcal/mol): -1600.101514334