Molecule SMILES: CC1(C#N)C2C3CC3N12
Rotational constants A, B, C (GHz): 3.97319, 1.30044, 1.13764
Dipole moment mu (Debye): 5.2055
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1080.0387
Zero-point vibrational energy (Hartree): 0.13564
Internal energy at 0 K (Hartree): -380.77917
Internal energy at 298.15 K (Hartree): -380.771302
Enthalpy at 298.15 K (Hartree): -380.770358
Free energy at 298.15 K (Hartree): -380.811408
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1682.8912867401
Atomization energy at 298.15 K (kcal/mol): -1693.0638351391
Atomization enthalpy at 298.15 K (kcal/mol): -1702.546751147
Atomization free energy at 298.15 K (kcal/mol): -1566.876795311