Molecule SMILES: CC(NCCC#N)C#N
Rotational constants A, B, C (GHz): 4.86772, 0.59449, 0.54525
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1915.6657
Zero-point vibrational energy (Hartree): 0.146867
Internal energy at 0 K (Hartree): -398.147108
Internal energy at 298.15 K (Hartree): -398.137015
Enthalpy at 298.15 K (Hartree): -398.136071
Free energy at 298.15 K (Hartree): -398.183458
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1764.828901924
Atomization energy at 298.15 K (kcal/mol): -1774.4931680331
Atomization enthalpy at 298.15 K (kcal/mol): -1784.569080046
Atomization free energy at 298.15 K (kcal/mol): -1644.401139698