Molecule SMILES: CCC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.49866, 1.18954, 0.89837
Dipole moment mu (Debye): 4.5547
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.3263
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1286.0157
Zero-point vibrational energy (Hartree): 0.110557
Internal energy at 0 K (Hartree): -416.802619
Internal energy at 298.15 K (Hartree): -416.793531
Enthalpy at 298.15 K (Hartree): -416.792587
Free energy at 298.15 K (Hartree): -416.836986
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1561.2725124321
Atomization energy at 298.15 K (kcal/mol): -1568.901766854
Atomization enthalpy at 298.15 K (kcal/mol): -1577.198690852
Atomization free energy at 298.15 K (kcal/mol): -1459.7089257641