Molecule SMILES: OC(C#N)C1CC1C=O
Rotational constants A, B, C (GHz): 2.29508, 1.15631, 0.85543
Dipole moment mu (Debye): 4.8368
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1311.8002
Zero-point vibrational energy (Hartree): 0.122301
Internal energy at 0 K (Hartree): -437.881061
Internal energy at 298.15 K (Hartree): -437.871866
Enthalpy at 298.15 K (Hartree): -437.870922
Free energy at 298.15 K (Hartree): -437.915964
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1622.423891991
Atomization energy at 298.15 K (kcal/mol): -1630.8745556941
Atomization enthalpy at 298.15 K (kcal/mol): -1639.764475697
Atomization free energy at 298.15 K (kcal/mol): -1514.563252508