Molecule SMILES: COCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.53986, 1.05283, 0.91315
Dipole moment mu (Debye): 4.6462
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1368.7915
Zero-point vibrational energy (Hartree): 0.158483
Internal energy at 0 K (Hartree): -419.180895
Internal energy at 298.15 K (Hartree): -419.171224
Enthalpy at 298.15 K (Hartree): -419.17028
Free energy at 298.15 K (Hartree): -419.216358
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1797.9588670881
Atomization energy at 298.15 K (kcal/mol): -1808.776494739
Atomization enthalpy at 298.15 K (kcal/mol): -1819.445402757
Atomization free energy at 298.15 K (kcal/mol): -1670.3411067401