Molecule SMILES: CC(OCC#N)C#N
Rotational constants A, B, C (GHz): 3.19291, 1.33197, 1.13623
Dipole moment mu (Debye): 2.6305
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.3212
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1056.081
Zero-point vibrational energy (Hartree): 0.105671
Internal energy at 0 K (Hartree): -378.732572
Internal energy at 298.15 K (Hartree): -378.724057
Enthalpy at 298.15 K (Hartree): -378.723113
Free energy at 298.15 K (Hartree): -378.766427
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1421.1654404571
Atomization energy at 298.15 K (kcal/mol): -1428.265077283
Atomization enthalpy at 298.15 K (kcal/mol): -1435.969632785
Atomization free energy at 298.15 K (kcal/mol): -1328.407687586