Molecule SMILES: CCC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 1.98085, 1.54303, 1.28814
Dipole moment mu (Debye): 4.3848
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1081.4138
Zero-point vibrational energy (Hartree): 0.123642
Internal energy at 0 K (Hartree): -437.923767
Internal energy at 298.15 K (Hartree): -437.914996
Enthalpy at 298.15 K (Hartree): -437.914052
Free energy at 298.15 K (Hartree): -437.957517
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1649.2222913451
Atomization energy at 298.15 K (kcal/mol): -1657.939018864
Atomization enthalpy at 298.15 K (kcal/mol): -1666.8289388671
Atomization free energy at 298.15 K (kcal/mol): -1540.638133985