Molecule SMILES: CC12CN3CC1C23C#N
Rotational constants A, B, C (GHz): 2.42454, 1.71621, 1.30704
Dipole moment mu (Debye): 4.9909
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1020.7633
Zero-point vibrational energy (Hartree): 0.137051
Internal energy at 0 K (Hartree): -380.814778
Internal energy at 298.15 K (Hartree): -380.807141
Enthalpy at 298.15 K (Hartree): -380.806196
Free energy at 298.15 K (Hartree): -380.846784
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1705.235627212
Atomization energy at 298.15 K (kcal/mol): -1715.5531301901
Atomization enthalpy at 298.15 K (kcal/mol): -1725.035418689
Atomization free energy at 298.15 K (kcal/mol): -1589.075553695