Molecule SMILES: CC1(NC1CC#N)C#N
Rotational constants A, B, C (GHz): 3.80006, 0.85844, 0.77955
Dipole moment mu (Debye): 3.1539
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1427.3712
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -396.933791
Internal energy at 298.15 K (Hartree): -396.924618
Enthalpy at 298.15 K (Hartree): -396.923674
Free energy at 298.15 K (Hartree): -396.968429
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1631.313184485
Atomization energy at 298.15 K (kcal/mol): -1639.7776533861
Atomization enthalpy at 298.15 K (kcal/mol): -1648.667573389
Atomization free energy at 298.15 K (kcal/mol): -1523.1820886231